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Quasi-one-dimensional topological materials have emerged as a captivating area of research due to their interesting electronic properties and potential applications. NbNiTe 5 is one such quasi-1D material. In this work, we report the synthesis, structural characterization, and comprehensive investigation of the electrical transport and magnetic properties of NbNiTe 5. NbNiTe 5 crystallizes in the orthorhombic crystal system with the C m c m space group. Experimental studies have uncovered metallic nature with a remarkably high residual resistivity ratio of 103, along with intriguing spin–orbit interaction-driven nonsaturating magnetotransport properties at low temperatures. A meticulous analysis incorporating magnetoconductivity measurements unveils signatures of weak anti-localization analyzed by using the Hikami–Larkin–Nagaoka formula. Furthermore, the de Haas–van Alphen oscillations demonstrate the high mobility of charge carriers with a significantly low effective mass at five frequencies: F α = 84.82 T, F β = 131.21 T, F γ = 242.36 T, F δ = 31.93 T, and F δ ′ = 162.33 T. In light of these collective findings, NbNiTe 5 can be defined as a quasi-1D topological semimetal. [ABSTRACT FROM AUTHOR]

The existing problem of photovoltaics (PV) seeks new efficient materials that can feed to the next level solar power generation under access universally. This study proposed the magnetic nanoparticles (NPs) of barium mono ferrite BaFe2O4 with transition metal Zn, nominated for its electrical properties to explore incorporation's effect on structural, physicochemical, and magnetic properties to develop the dynamics of charge carriers, stability, and possibly tackling the need of new competent materials for PV technology. ZnO nanoparticles are widely used in solar cells with wide band gap (3.1 eV to 3.37 eV), an optimized value as low as 1.35 eV was successfully achieved in the present work. BaFe2O4 NPs exposing orthorhombic system for photovoltaic application was surveyed for the first time to the best of our knowledge. The nanoparticles of Ba1−xZnxFe2O4 (x = 0.0, 0.2, 0.3, 0.5) scheme have been prepared by the sol–gel auto-combustion method. An inclusive structural examination has been executed for prepared samples by X-ray diffraction and RAMAN study. The rarely found orthorhombic crystal system with Pnma-62 was identified and a 3D visualization was drawn for the first time for BaFe2O4. The magnetic, dielectric, photovoltaic (PV), and optical properties using Vibrating sample magnetometer, Impedance Analyzer, Fluorescence spectrophotometer, and UV Visible diffuse reflectance spectroscopy correspondingly were also explored. The effectively aimed composition (Ba0.8Zn0.2Fe2O4, Ba0.7Zn0.3Fe2O4, and Ba0.5Zn0.5Fe2O4) revealing spherical NPs and the chemical bonds were verified by Energy dispersive X-ray spectroscopy, Scanning electron microscopy, and Fourier transform infrared spectrometer individually. Znx = 0.3 sample showed maximum magnetization of 15.3 emu/g with responsive polarization. The similar sample's photocurrent increased when it was illuminated, as per photovoltaic data of current–voltage curves measured by Electrochemical impedance spectroscopy. The energy band gaps for pristine sample decreased from 1.51 to 1.35 eV for Znx = 0.3, which was closer to a theoretical optimum band gap value of about 1.4 eV for PV cells. The photoluminescence emission also lied in the visible range 607 nm. A concept for the use of magnetic NPs in PV devices was offered by valuable optical, magnetic, and photovoltaic capabilities cooperating well in the improvement of the outcome and expresses the importance of barium mono ferrite nanoparticles for aimed application. [ABSTRACT FROM AUTHOR]

A sustainable solution to the energy crisis may be found in thermoelectric materials and generators, capable of transforming thermal energy into electrical energy or vice versa. SnSe is one of the emerging thermoelectric materials with distinctive properties. The main advantages of this compound are earth-abundant, inexpensive, non-toxic and it is also known for its high thermoelectric performance. Here we prepared Bi/Te co-doped SnSe polycrystals; whereas, Bi and Te are added with different compositions such as (x = 0.0,0.02,0.04,0.06 and y = 0.03) in (Sn1-xBixSe1-YTeY) matrix by using the solid-state reaction method. XRD data confirms the samples belong to the orthorhombic crystal system with the Pnma space group. DFT calculations were used to see structural stability and electronic properties for pure and doped SnSe samples. Temperature-dependent semiconducting behavior of the samples has been demonstrated by electrical resistivity. The Seebeck coefficient, correlated with carrier concentration and mobility, validates the p-type behavior for the pristine samples and the n-type behavior for co-doped samples. The dominant behavior of phonon scattering has been demonstrated by thermal conductivity analysis. After co-doping there is decrement in total thermal conductivity was observed which 1.3 times lower than SnSe. A theoretical calculation was used to validate experimental results to estimate electrical properties, Seebeck coefficient, specific heat capacity, thermal conductivity, and power factor using Quantum espresso code with Boltzmann transport Equation. 4% Bi-doped sample displayed a significant increment in electrical conductivity and an enhanced Seebeck coefficient, which led to the power factor enhancement of approximately 2.0 times in contrast to the pristine sample and enhanced ZT of about 0.055 which is 3.43 times higher than the pristine SnSe. [ABSTRACT FROM AUTHOR]

This work synthesized new biologically active Cu(I) complexes 1-5, obtained from the reaction of Cu(I) nitrate with different bidentate pyridinyl Schiff base ligands (E)1-(pyridin-2-yl)-N-(p-tolyl)methanimine L1, (E)-1-(pyridin-2-yl)-N-(otolyl) methanimine L2, (E)-N-isopropyl-1-(pyridine-2-yl)methanimine L3, (E)-Nmesityl-(pyridinyl)methanimine L4 and (E)-N-(2,6-dimethylphenyl)-1-(pyridine-2-yl)methanimine L5, with PPh3 ancillary ligand. The metal complexes with general formula [Cu L(PPh3)2]NO3, were characterised by FT-IR, UV-Vis, NMR and MS, X-ray crystallography and elemental analysis. The antibacterial activities against Staphylococcus aureus (SA), Escherichia coli (EC), Klebsiella pneumonia and Pseudomonas aeruginosa (PA) were investigated using agar well diffusion method with ofloxacin as reference. UV-Visible spectra and FT-IR result showed bathochromic shift in the imino (C=N) frequencies in the complexes confirming coordination to the metal centre. Single crystals obtained in complexes 2, 3, 5 revealed orthorhombic crystal systems having Tau (t4) values in the range 0.73 - 0.87 depicting distorted tetrahedral geometries. Coordination to the metal center was bidentate for all the ligands via the pyridinyl N and imine N in conjunction with two triphenylphosphine P in the N^N^P^P fashion in complexes 2, 3, and N^N^P^O fashion in complex 5. The antibacterial activities revealed that all the complexes exhibited better antibacterial activities relative to their parent ligands and PPh3. The study found out that the newly synthesized complexes have better antibacterial performances hence make the metal complexes potential chemotherapeutic agents in drug design. [ABSTRACT FROM AUTHOR]

The semi-organic nonlinear optical single crystal Bis (L-Tyrosinato) Cupric acetate (BLTC) was synthesized through a slow evaporation process in atmospheric conditions. A single crystal X-ray diffraction analysis of the formed crystal revealed that it is an orthorhombic crystal system with the space group P212121. Additionally, the powder X-ray diffraction patterns and diffracting planes of the BLTC crystal were recorded and identified. Fourier Transform Infrared (FTIR) spectroscopy analysis was used to characterize the formed crystals in order to identify the various vibrational modes caused by the different functional groups present in BLTC. The 1H and 13C NMR spectra were used to examine the crystal's hydrogen and carbon environments. The UV-visible, near-infrared, and photoluminescence (PL) analyses have been used to do optical studies. According to our findings, the material has a decreased cut-off wavelength and a high transparency window, making it suitable for nonlinear optical (NLO) and optoelectronic applications. The BLTC crystal's predicted band gap was found to be 4.1 eV. Thermo gravimetric (TG) and differential thermal analysis (DTA) techniques were used to determine the thermal properties of BLTC. With three different frequencies, the dielectric measurement of the crystal was observed with respect to temperature. An analysis has been done on the harvested crystals mechanical characteristics. In the developed BLTC crystal, morphological changes on the surface are seen. The material's second harmonic generation (SHG) was tested using the Kurtz and Perry powder method, and it was found to be higher than the KDP. [ABSTRACT FROM AUTHOR]

A new organic and nonlinear optical material namely (4-chlorophenyl) (4-hydroxypiperidin-1-yl) methanone [HPCP] was synthesized from the mixture of 4-hydroxypiperidiene, triethylamine, and 4-chlorobenzoyl chloride by solution growth technique. The 3D structure of the title crystal has been derived using the X-ray diffraction (XRD) spectrum. The compound was crystallized in the orthorhombic crystal system with non-centrosymmetric space group Pca21. Optical properties of the as-grown compound have been elucidated through 1H-NMR, UV-Visible, FTIR, and PL spectral studies. The melting point, stages of mass decay, and thermal stability of the synthesized material were obtained by TG/DTA thermal analysis. Vickers microhardness test was performed to comprehend its mechanical strength. The second harmonic generation (SHG) efficiency was estimated by employing Q-switched high energy, Nd: YAG the laser source, and the SHG efficiency was found to be 1.73 times that of KDP, the reference crystal. [ABSTRACT FROM AUTHOR]

Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the anionic substructures of all three novel compounds are composed of structural motifs based on the homoatomic As–As contacts, with [As2]4− dimers found in Ba5As4 and Ba16As11, and an [As4]6− tetramer found in Ba3As4. Ba3As4 and Ba5As4 crystallize in the orthorhombic crystal system—with the non-centrosymmetric space group Fdd2 (a = 15.3680(20) Å, b = 18.7550(30) Å, c = 6.2816(10) Å) for the former, and the centrosymmetric space group Cmce (a = 16.8820(30) Å, b = 8.5391(16) Å, and c = 8.6127(16) Å) for the latter—adopting Eu3As4 and Eu5As4 structure types, respectively. The heavily disordered Ba16As11 structure was solved in the tetragonal crystal system with the space group P 4 ¯ 2 1 m (a = 12.8944(12) Å and c = 11.8141(17) Å). The Zintl concept can be applied to each of these materials as follows: Ba3As4 = (Ba2+)3[As4]6−, Ba5As4 = (Ba2+)5(As3−)2[As2]4−, and 2 × Ba16As11 = (Ba2+)32(As3−) ≈ 20[As2]4− ≈ 1, pointing to the charge-balanced nature of these compounds. Electronic structure calculations indicate narrow bandgap semiconducting behavior, with calculated bandgaps of 0.47 eV for Ba3As4, 0.34 eV for Ba5As4, and 0.33 eV for Ba16As11. [ABSTRACT FROM AUTHOR]

BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ (BCZYYb) is one of the most popular electrolyte materials in proton ceramic fuel cells (PCFCs). The synthesizing method and properties of BCZYYb powders have a significant impact on the sintering activity of electrolyte materials. In this work, the BCZYYb electrolyte was synthesized by ammonium bicarbonate co-precipitation method (CPT), and was compared with the powder produced by solid-state reaction (SSR) and sol-gel (SG) methods. XRD results show the BCZYYb powder synthesized by the CPT method belongs to orthorhombic crystal system with a space group of Pmcn (No. 62) and the refined lattice parameters are a = 8.774 Å, b = 6.173 Å, and c = 6.203 Å. In humid air atmosphere, the total conductivity at 650 °C and the activation energy for the BCZYYb powder prepared via the CPT method was 2.1 × 10−2 S cm−1 and 0.46 eV, respectively, as compared with 1.9 × 10−2 S cm−1 and 0.45 eV for the SSR method, and 1.8 × 10−2 S cm−1 and 0.44 eV for the SG method. Under similar testing conditions, the measured peak power densities were 0.51, 0.35, and 0.40 W cm−2 at 650 °C for the anode supported PCFCs using electrolyte powder prepared via CPT, SSR and SG methods, respectively, which proves the CPT method is an effective and viable route for PCFCs applications. • BCZYYb powders are successfully prepared by CPT, SG, and SSR methods. • The CPT method shows better conductivity and performance than the other methods under similar testing conditions. • A 600-h test showed the cell with electrolyte prepared by the CPT method has a good long-term stability. [ABSTRACT FROM AUTHOR]

The title hydrazone compound containing a bicyclic heterocyclic ring is synthesized by simple stepwise condensation of 2-hydroxyacetophenone with 2-aminobenzoylhydrazide, followed by the addition of salicylaldehyde in alcohol under refluxing conditions. The compound is characterized by spectroscopic techniques, namely, FTIR, 1H NMR, mass and UV-Vis spectroscopy. The structure of this compound is determined by X-ray crystallography. The compound crystallizes in the orthorhombic crystal system with space group Pbca and a = 15.3289(9) Å, b = 14.6287(8) Å, c = 16.5451(10) Å. In the crystal structure of the compound both intra- and intermolecular hydrogen bonds are shown to exist. [ABSTRACT FROM AUTHOR]

Optically transparent single-crystal blocks are prepared by the fusion of a barium fluoride charge with yttrium and erbium fluorides using sodium fluoride as a flux. The crystal structures were solved and composition of the following phases were determined: Na0.75Ba1.26Er1.99F9.24 (cubic crystal system, space group, a = 11.4192(4) Å), Na0.25BaY2.75F10.5 (cubic crystal system, space group, a = 11.4350(19) Å), Na0.05Ba0.9Y1.05F5 (orthorhombic crystal system, Cmmm space group, a = 5.7205(5) Å, b = 17.2348(11) Å, c = 5.7648 (4) Å). [ABSTRACT FROM AUTHOR]

A comprehensive investigation of the structural, microstructural, ferroelectric, and dielectric relaxation characteristics was accomplished on Gd-substituted barium bismuth titanate (BaBi4Ti4O15) (BBTO) Aurivillius ceramics. The Rietveld refined X-ray diffraction confirmed that the low-concentration (≤ 0.10) of Gd ions as a more stable orthorhombic with A21am phase and to higher concentration (> 0.10) as dual phase orthorhombic “A21am + F2mm” space group. The inherent plate-like grain morphology was characterized by a scanning electron microscope. A discernible microstructural phonon modification in Raman spectroscopy analysis exposed changes with temperature variations confirms of dual-phase pattern at increased dopant concentrations. T-dependent dielectric study reveals a shifting Curies Weiss ( T m ) transition towards lower temperature was noticed with an increase of Gd dopant. The relaxor ferroelectric phase transitions were detected using the modified Curie–Weiss law such as Vogel–Fulcher (VF), Cluster Glass (CG), and Stretched string (SS) models. The VF fitting was more stabilized for lower concentrations (Gd; x ≤ 0.10). Furthermore, the CG model was appropriate for the higher concentration of dopant (Gd; x > 0.10) indicating the stabilization of the relaxor ferroelectric nature. The temperature-dependent dielectric studies reveal a normal ferroelectric to relaxor ferroelectric crossover of 0.20 implying a reduction in interaction within the polar regions. The observed relaxor-like dielectric behavior suggests the generation of small-sized polar regions due to an imbalance of charge in compensation of the Bi2O2 layer for higher dopant concentrations. The randomly weak interaction between the small polar regions leads to a critically slowed down of polar regions dynamics below. The soft ferroelectric P-E loops with weak loop character of well predominant shape were observed in Gd-substitution BBTO ceramics. [ABSTRACT FROM AUTHOR]

Perovskite-style materials are cathode systems known for their stability in solid oxide fuel cells (SOFCs). Pr0.5Sr0.5FeO3−δ (PSF) exhibits excellent electrode performance in perovskite cathode systems at high temperatures. Via VB subgroup metals (V, Nb, and Ta) modifying the B-site, the oxidation and spin states of iron elements can be adjusted, thereby ultimately adjusting the cathode's physicochemical properties. Theoretical predictions indicate that PSF has poor stability, but the relative arrangement of the three elements on the B-site can significantly improve this material's properties. The modification of Nb has a large effect on the stability of PSF cathode materials, reaching a level of −2.746 eV. The surface structure of PSF becomes slightly more stable with an increase in the percentage of oxygen vacancy structures, but the structural instability persists. Furthermore, the differential charge density distribution and adsorption state density of the three modified cathode materials validate our adsorption energy prediction results. The initial and final states of the VB subgroup metal-doped PSF indicate that PSFN is more likely to complete the cathode surface adsorption reaction. Interestingly, XRD and EDX characterization are performed on the synthesized pure and Nb-doped PSF material, which show the orthorhombic crystal system of the composite theoretical model structure and subsequent experimental components. Although PSF exhibits strong catalytic activity, it is highly prone to decomposition and instability at high temperatures. Furthermore, PSFN, with the introduction of Nb, shows greater stability and can maintain its activity for the ORR. EIS testing clearly indicates that Nb most significantly improves the cathode. The consistency between the theoretical predictions and experimental validations indicates that Nb-doped PSF is a stable and highly active cathode electrode material with excellent catalytic activity. [ABSTRACT FROM AUTHOR]

Organic‐inorganic metal halide single crystals have attracted a lot of attention due to their flexible structural design and excellent optoelectronic applications. This study details the synthesis of copper‐based [(CH3)4N]2CuBr4 hybrid metal halide single crystals via a slow evaporation method. The crystal structure, crystal habit, chemical groups, intermolecular interactions, electrical properties of the sample were studied via single crystal x‐ray diffraction, scanning electron microscopy, Raman and Fourier transform infrared spectrometer, Hirshfeld surface analysis, impedance spectroscopy, and modulus spectroscopy, respectively. An orthorhombic crystal system with the non‐centrosymmetric space group Pna21 was identified at room temperature. The deformation in the tetrahedra was calculated by the bond angle and bond length deformation index. The Cole‐Cole plot displayed the existence of depressed semicircles, which indicated the predominant distribution of grains, further confirmed by the SEM image. The deformed semi‐circular arcs on the electric modulus curve undeniably prove that the bulk effect dominates the material's electrical properties. Significantly, the compound presents a phase transition at ~240 K and excellent thermal stability up to a temperature of 400 K. Therefore, our research sheds light on the temperature dependence of electrical responses in these hybrid crystals and gives inspiration for the development of single crystal‐based efficient energy devices. [ABSTRACT FROM AUTHOR]

Gd ion-substituted barium bismuth titanate (BaBi4Ti4O15; BBTO) Aurivillius ceramics were synthesized to understand the preliminary impact through the structural, optical, frequency-dependent dielectric, conductivity, and complex modulus spectroscopic studies. X-ray diffraction (XRD) study confirmed the phase purity and crystallinity of the orthorhombic crystal system with A21am space group. The room temperature Raman study was correlated with the XRD results revealing a more feasible Aurivillius phase. A shift in the Curie temperature (Tm) towards low-temperature regions with increasing concentrations of Gd dopant was observed in temperature-dependent conductivity studies. The frequency-dependent conductivity study revealed a diffuse relaxor signature that degraded with dopant concentration explained by the modified Curie–Weiss law and normalized dielectric permittivity study. The frequency and temperature dependent modulus spectroscopic study indicated a dielectric relaxation mechanism in the presence of doubly ionized oxygen vacancies in pristine BBTO ceramics whereas the dominance of singly ionized oxygen vacancies was observed in Gd-doped one. The dielectric relaxation mechanism for pristine and doped Aurivillius are explained due to the thermal motion of the localized hopping process of electrons in variable oxidation states of different single ionized ions that depart from ideal Debye behavior. A detailed ac-conductivity study revealed the jumping relaxation mechanism or correlated barrier hopping mechanism (CBM) because of the localization of charge carriers, or the formation of polarons, respectively. [ABSTRACT FROM AUTHOR]

Al-Cu-Fe-Ce quasicrystalline-reinforced 6061 aluminum matrix composites were prepared through hot press sintering and treated with a solid solution and aging treatments. The influence of the solid solution and aging treatments on the microstructure and mechanical properties of the composites was investigated by XRD, EDS, SEM, and TEM. The results show that using Al-Cu-Fe-Ce quasicrystalline intermediate alloy as the reinforcing phase increases the interfacial areas of the composites and enhances the grain boundary strengthening effect, which is conducive to the improvement of the mechanical properties of the composites. And through the solid solution and aging treatment, the β phase and the Al2CuMg phase belonging to the orthorhombic crystal system, as well as the β″ phase and a small amount of the β′ precipitated phase, were formed in aluminum matrix composites, and these precipitated phases all existed in the composites in a fine and uniform distribution, which ensured the consistency of the mechanical properties of the materials and improved the mechanical properties of the composites. Meanwhile, the deficiency of quasicrystalline particle-reinforced 6061 aluminum matrix composites in age-hardening was solved and the age-hardening capability of the composites was further developed. This method provides a feasible process route for the preparation of high-performance aluminum matrix composites. The application of this process is expected to improve the mechanical properties and durability of this composite and offer a more reliable option for the application of aluminum matrix composites in aerospace, transportation, and other fields. [ABSTRACT FROM AUTHOR]

Chiral hybrid organic–inorganic metal halides combining chirality from organic components and optoelectronic properties from the inorganic moieties have attracted considerable interest from the academic community. The field is still in its early stages, especially for low-dimensional (0D, 1D) chiral hybrid organic–inorganic metal halides. Here, we report chiral zero-dimensional metal halides based on chiral nipecotic acid (NA) and tetrabromocuprate. Chiral hybrid organic–inorganic metal halides, [S-NA]2[CuBr4] and [R-NA]2[CuBr4], were synthesized from chiral NA and copper salt via the slow solution evaporation method at room temperature. The obtained crystals were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and energy spectroscopy, Raman spectroscopy, UV-vis spectroscopy, circular dichroism (CD), thermogravimetry (TG) analysis, and differential scanning calorimetry (DSC). The single crystals were in the orthorhombic system of the chiral non-centrosymmetric space group C2221. These chiral metal halides exhibit typical zero-dimensional (0D) structures. One unit cell contains two chiral NA cations and one tetrabromocuprate ([CuBr4]2−) anion. The organic cations and inorganic anions are alternately arranged and integrated by N–H–Br hydrogen bonds. [S-NA]2[CuBr4] and [R-NA]2[CuBr4] exhibited strong CD signals with opposite values, indicating that these two hybrid organic–inorganic metal halides are enantiomers. The crystal metal halides demonstrate high thermal stability. This work provides a new strategy for designing chiral hybrid organic–inorganic metal halides in low dimensions from various biologically chiral amino acids. [ABSTRACT FROM AUTHOR]

Ho3+ and Yb3+-codoped Bi2WO6 upconversion luminescent materials at different concentrations were prepared via a high-temperature solid-phase method. The X-ray diffraction patterns showed that Ho3+ and Yb3+ doping basically did not affect the orthorhombic crystal system structure of the Bi2WO6 matrix material. Scanning electron microscopy images showed that 3%Ho3+,10%Yb3+:Bi2WO6 consisted of irregular bulk particles with sizes in the range of 0.5–2 μm and some powder agglomeration. SEM mapping and EDS measurements of the powder showed that the elements were relatively uniformly distributed. Under 980 nm excitation, the emission intensity of Ho3+ was the largest for the 3%Ho3+- and 10%Yb3+-doped sample. With an excitation power ranging from 45 mW to 283 mW for the 3%Ho3+,10%Yb3+:Bi2WO6 sample, the relationship between the luminescence intensity and pump power was determined; the results indicated that the Ho3+ (538 nm, 546 nm, 660 nm, 756 nm) emission peaks originated from two-photon absorption. In the temperature range of 298 K–573 K, under 980 nm laser excitation, the maximum absolute temperature sensitivity Sa was 0.029% K−1 (373 K), the maximum relative temperature sensitivity Sr was 0.034% K−1 (348 K) for the Ho3+ thermally coupled energy levels 5F4/5S2, and the minimum temperature resolution δT was 1.2857 K (298 K). Under the same conditions, the maximum Sa was 51.02% K−1 (573 K), the maximum Sr was 1.85% K−1 (523 K) for the Ho3+ nonthermally coupled energy levels 5F5/5F4, and the minimum δT is 0.2477 K (448 K). The colour coordinates showed that the luminescence of the 3%Ho3+,10%Yb3+:Bi2WO6 sample gradually shifted from the green region to the red region with increasing temperature. [ABSTRACT FROM AUTHOR]

Ho3+ and Yb3+-codoped Bi2WO6 upconversion luminescent materials at different concentrations were prepared via a high-temperature solid-phase method. The X-ray diffraction patterns showed that Ho3+ and Yb3+ doping basically did not affect the orthorhombic crystal system structure of the Bi2WO6 matrix material. Scanning electron microscopy images showed that 3%Ho3+,10%Yb3+:Bi2WO6 consisted of irregular bulk particles with sizes in the range of 0.5–2 μm and some powder agglomeration. SEM mapping and EDS measurements of the powder showed that the elements were relatively uniformly distributed. Under 980 nm excitation, the emission intensity of Ho3+ was the largest for the 3%Ho3+- and 10%Yb3+-doped sample. With an excitation power ranging from 45 mW to 283 mW for the 3%Ho3+,10%Yb3+:Bi2WO6 sample, the relationship between the luminescence intensity and pump power was determined; the results indicated that the Ho3+ (538 nm, 546 nm, 660 nm, 756 nm) emission peaks originated from two-photon absorption. In the temperature range of 298 K–573 K, under 980 nm laser excitation, the maximum absolute temperature sensitivity Sa was 0.029% K−1 (373 K), the maximum relative temperature sensitivity Sr was 0.034% K−1 (348 K) for the Ho3+ thermally coupled energy levels 5F4/5S2, and the minimum temperature resolution δT was 1.2857 K (298 K). Under the same conditions, the maximum Sa was 51.02% K−1 (573 K), the maximum Sr was 1.85% K−1 (523 K) for the Ho3+ nonthermally coupled energy levels 5F5/5F4, and the minimum δT is 0.2477 K (448 K). The colour coordinates showed that the luminescence of the 3%Ho3+,10%Yb3+:Bi2WO6 sample gradually shifted from the green region to the red region with increasing temperature. [ABSTRACT FROM AUTHOR]

Metal sulfide nanoparticles are synthesized for their biomedical applications, including cancer drug targeting. This paper reports a novel nanocomposite made of praseodymium sulfide nanoparticles and poly-cyclodextrin. The praseodymium sulfide nanoparticles were synthesized hydrothermal, autoclaving the nitrate precursors at 150 °C for 18 hours. The material is characterized using XRD and shows an orthorhombic crystal system with high crystallinity. The size and morphology of the nanomaterial were optimized. The material shows a rod-shaped morphology, as seen in the TEM image, with 150 ± 3 nm length and 25 ± 5 nm width. Particle size analysis supports this size range. The colloidal particles were stable in the aqueous medium without precipitation at neutral pH. The elements in the material in the polymer-coated form and their electronic states are studied by X-ray photoelectron spectroscopy. Thermogravimetry confirms that the material contains about 18.5% of the weight of the polymer. The material has an observable magnetic property at room temperature due to the praseodymium element. The UV–vis–NIR absorption spectrum of the material shows a long absorption range that extends to 1200 nm. The drug 5-fluorouracil is encapsulated in the nanoparticles through host: guest association, and its release profile is analyzed. The release is modulated at a slightly acidic pH, indicating the pH-tunability. The nanoparticles and 5-fluorouracil were taken in the w/w ratio of 2:1 (2/1 mg in 1 mL of deionized water). Further, the in vitro anticancer activity of the drug-encapsulated material is screened on breast cancer and non-cancerous cell lines. The IC 50 values are reported, and the advantageous properties of the material as drug carriers are discussed. • Drug carrier nanorods are designed using praseodymium sulfide and poly-cyclodextrin. • The nanoparticles are weakly magnetic with low saturation. • It shows a long tail absorption band that extends up to the NIR-II wavelength range. • The encapsulated 5-fluorouracil is released continually for more than 10 days. • Drug-containing Pr2S3 nanoparticles are selectively active on MCF-7 cell lines. [ABSTRACT FROM AUTHOR]

5-(Tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine was synthesized in four steps starting from pivalic acid via thiourea formation followed by heterocyclization with hydrazine hydrate. The structure was established by spectroscopic data, elemental analysis, and substantiated by single-crystal X-ray crystallography. It crystallizes in orthorhombic crystal system with Pbca as space group. In crystal structure, the intermolecular N–H···N hydrogen bonds link the molecules which stabilize the structure. Density functional theory (DFT) calculations have been performed to gain insights into the electronic structure of the compound. The inhibitory activity of the compound against the Jack bean urease revealed significant inhibition IC50 value 0.21 ± 0.2 μM (~ 100-folds higher than standard). The Hirshfeld surface is an external 3D curve of electrostatic potential in space over a particular molecule in crystalline state. Hirshfeld surface analysis and 2D fingerprint plots were performed. The evaluation of the electrostatic, dispersion, and total energy frameworks indicates that the stabilization is dominated via the electrostatic energy contribution. The molecular docking of compound exhibited hydrogen bonding and C-H-π interaction with docking energy score of − 6.68 and − 6.46 kcal/mol respectively. The compound was also evaluated for antioxidant scavenging activities against DPPH and showed promising antioxidant property with an IC50 value of 0.45 μg/mL. In addition, the compound was also tested for cytotoxicity using brine shrimp lethality bioassay and LD50 was found to be 0.5 μg/mL. DNA protection assay was performed with human blood DNA and DNA cleavage was protected by compound at or above 6 μM concentration. Furthermore, DNA titration by UV-visible spectroscopy for compound's interaction with DNA revealed substantial (Kb; 1.605 × 103 M−1) and spontaneous (ΔG; − 19.023 kJmol−1) interaction via intercalation and the linear rise in DNA viscosity in the presence of compound's concentrations further verified the intercalation binding mode. [ABSTRACT FROM AUTHOR]

Single crystals of urea nitrate have been grown from aqueous solution by slow evaporation technique. Powder diffraction analysis confirmed that the grown crystals belong to orthorhombic system. The presence of functional groups was confirmed by using (FTIR) spectroscopy. Optical absorption studies show very low absorption in entire visible region and the UV cut-off is found to be around 300 nm. Thermal analysis studies were carried out using TG/DSC analysis and the grown crystal is stable up to 156.4?C. SEM and EDAX analysis was observed and the elementary composition and morphological changes were studied. [ABSTRACT FROM AUTHOR]

A novel series of 1 : 1 cocrystals of 2‐cyanoguanidinophenytoin (CNG‐DPH) with primary, secondary, and tertiary aliphatic amines has been presented through this work. The antimicrobial activities of all new CNG‐DPH‐amine cocrystals were studied. The existence of cocrystals has been proven through crystal structure results. The 5‐Oxo‐4,4‐diphenylimidazolidin‐2‐ylidenecyanamide‐piperidine cocrystal (10) is located in an orthorhombic crystal system, and the cocrystal is connected via the N−H−N hydrogen bond between the cyanide group and the piperidine molecule. Hirshfeld surface analysis authenticated supramolecular contacts. Ring puckering analysis revealed a chair stereochemistry at the 6‐membered piperidine. The crystal packing has been stabilized through intermolecular forces, hydrogen bonds, and interactions within the gravity center of rings (Cg). The antimicrobial activities of the newly synthesized compounds were only effective against Gram‐positive bacteria, demonstrating that the antibacterial spectrum of these compounds was restricted. In vitro cytotoxicity of the synthesized cocrystals was assessed in normal cells, giving the highest half‐maximal inhibitory concentration (IC50) ratio (637.63 μg/ml) and the lowest value (181.98 μg/ml). [ABSTRACT FROM AUTHOR]

We report the structure, microstructure, dielectric, and transport properties of the dysprosium (Dy) modified lanthanum bismuth oxide (LaBi0.85Dy0.15O3) synthesized by the solid-state reaction method. The Rietveld refinement of the X-ray diffraction (XRD) data was done using MAUD software which adopts an orthorhombic crystal system. Scherer's formula was used to calculate crystallite size, which is found to be 25.2 nm. An analysis of a scanning electron microscope (SEM) image indicates that the grains have an even distribution throughout the whole sample surface with well-defined grain boundaries. Once more, compacted grains and clearly defined grain boundaries may have an impact on the conduction mechanism in the sample. The energy dispersive analysis of the X-ray (EDX) spectrum provides that all the constituent elements are present in the both weight and atomic percentage in the sample. The generated sample appears to reflect the Maxwell–Wagner type of dielectric dispersion, in accordance with research on the dielectric characteristics as a function of temperature and frequency. While impedance evaluation confirms the existence of the negative temperature coefficient of resistance (NTCR), the modulus plot analysis indicates a non-Debye kind of relaxation mechanism. A thermally activated conduction mechanism is present, according to the study of the ac conductivity plot. Again, the study of the Nyquist and Cole–Cole plots shows that semiconducting behavior is consistent with several applications involving energy storage devices. [ABSTRACT FROM AUTHOR]

A doubly mononuclear cobalt(II) complex [Co(Hpmt)2(N3)2]2 (1) (Hpmt = 2-(2-pyridylmethylamino)ethanesulfonic acid; N3 = azide anion) has been synthesized and structurally characterized. Single-crystal X-ray diffraction analysis showed that 1 has crystallized in orthorhombic crystal system, Cmc21 space group. In the two independent and identical complexes, the cobalt(II) centers are both hexa-coordinated in distorted CoN6 octahedrons. The reduced Schiff base ligand Hpmt displayed a new coordination mode of bidentate chelate (κ2-N,N′). The careful comparisons between Hpmt upon coordination and as free acid form demonstrated that the conformation flexibility might be responsible for its multiple coordination modes. The N–H⋯O and C–H⋯N hydrogen bonds constructed the 3D network, and this mainly agreed with the Hirshfeld surface analysis results. [ABSTRACT FROM AUTHOR]

In this study, Tin monosulfide SnS semiconductor absorbers was deposited by chemical spray pyrolysis route on the glass substrate. We examined the impact of substrate temperature on the structural, morphological, linear optical and electrical characteristics of SnS absorber at many substrate temperatures such as 50 °C, 375 °C and 400 °C. The SnS films have been analysed by diverse techniques like X-ray diffraction, Raman spectroscopy, Scanning electron microscopy and UV-Vis spectrophotometer. The X-ray diffraction (XRD) spectra revealed that the SnS crystallize in the orthorhombic crystal system with the apparition of the preferential crystallographic direction oriented along (111) planes. The SEM micrographs indicate a great uniformity and granular morphological surface of SnS films. Linear optical constants such as energy gap (Eg), coefficient of extinction (k), index of refraction (n), optical conductivity (σopt), as well as the electrical properties confirm the suitable application of SnS thin films as absorber layer in the optoelectronic device applications. Additionally, we have applied the density functional theory DFT and GGA generalized gradient approximation to study the electronic characteristics; as a result of the electronic band structure the SnS absorber has a suitable energy gap. [ABSTRACT FROM AUTHOR]

A groundbreaking photocatalytic nanomaterial, Dy2NdSbO7, was fabricated smoothly using the hydrothermal synthesis technique for the first time. Apart from that, Dy2NdSbO7/Bi2WO6 heterojunction photocatalyst (DBHP) was initially fabricated using the solvothermal fabrication technique. X-ray diffractometer, Fourier-transform infrared spectrometer, Raman spectrometer, UV-visible spectrophotometer, X-ray photoelectron spectrometer, inductively coupled plasma optical emission spectrometer, transmission electron microscope, and X-ray energy dispersive spectroscopy have been applied to evaluate and investigate the thetastructure, morphology, and physicochemical properties of synthesized samples. The results confirmed that the pyrochlore-type crystal structures of Dy2NdSbO7 belonged to the Fd3m space group with the cubic crystal system and the β-pyrochlore-type crystal structures of Bi2WO6 which belonged to the Pca21 space group with orthorhombic crystal system. Under visible light exposure for 155 min (VLP-155min) using DBHP in the capacity of the photocatalytic nanomaterial, the removal efficiency of chlorpyrifos (CPS) saturation reached 100%. Comparison of CPS removal efficiency after VLP-155min revealed that DBHP exhibited higher removal efficiency than Dy2NdSbO7, Bi2WO6, or N-doped TiO2 photocatalyst, with removal efficiency 1.15 times, 1.23 times, or 2.55 times higher, respectively. Furthermore, the oxidizing capability of free radicals was investigated using trapping agents. Results demonstrated that superoxide anions exhibited the strongest oxidative capability, followed by hydroxyl radicals and holes. The results presented in this study lay a robust groundwork for future investigations and advancements in the field of highly efficient heterostructure material. These findings have significant implications for the development of environmental remediation strategies and provide valuable insights into sustainable solutions for addressing CPS contamination. [ABSTRACT FROM AUTHOR]

In the present study, the effect of heterovalent Fe3+ ions on the dielectric, pyroelectric, and ferroelectric properties of the (1 − x)AgNbO3–xFeNbO4 (x = 0.005, 0.01, 0.025, 0.05, and 0.1) system was investigated. The substitution of smaller ionic radius Fe3+ in B-sites and the formation of FeNbO4 as a secondary phase contributed to improved dielectric performance, especially the pyroelectric effect, of (1 − x)AgNbO3–xFeNbO4 ceramics by generating electron-rich ceramics. The (1 − x)AgNbO3–xFeNbO4 ceramics were prepared by conventional solid-state sintering. Pure AgNbO3 had a perovskite crystal structure with an orthorhombic crystal system, but the FeNbO4 in (1 − x)AgNbO3–xFeNbO4 ceramics was formed as a secondary phase with a monoclinic structure. In addition, the XRD and Raman spectroscopy data showed that some Fe3+ was substituted into B-sites of AgNbO3. The introduction of FeNbO4 effectively reduced the average grain size from 1.85 ± 0.09 μm to 1.22 ± 0.03 μm for pure AgNbO3 and 0.9AgNbO3–0.1FeNbO4, respectively. In addition, the relative density of the (1 − x)AgNbO3–xFeNbO4 ceramics decreased from 97.96% ± 0.01 for x = 0 to 96.75% ± 0.03 for x = 0.1. The real part of the permittivity ε′, at room temperature, increased from 186.6 for x = 0 to a value of 738.7 for x = 0.1. Additionally, the maximum pyroelectric coefficient increased fivefold, reaching values of 2270 nC cm−2 K−1 for x = 0.1. Furthermore, a harvested pyroelectric energy density (W) of 1140 μJ cm−3 for x = 0.025 was achieved, which is appreciably higher than the 840 μJ cm−3 value for x = 0. [ABSTRACT FROM AUTHOR]

The lead-free compound of antimony-based new layered structure BaSb4Ti4O15 compound is synthesised by high-temperature conventional technique with a calcination temperature of 830 °C. The analysis of X-ray diffraction data shows that the compound had a single-phase orthorhombic crystal system. The scanning electron microscopic analysis of the samples shows a uniform distribution of grains with a smaller number of voids on the surface of the pellet. Generally, different computerized software are used for structural analysis taking powder XRD data. In the process we have attempted to use Jana2006, Qualx, Profex, POWDMULT, FullProf Suit, MAUD and EXPO etc. softwares. It has been found that different softwares give different results. The analysis of structural parameters looks more reliable and consistent with other physical parameters. However, the other possibilities of the structure with large number of experimental data cannot be ruled out. The electrical conductivity of the compound is studied with the help of complex impedance spectroscopy in the frequency range of 1 kHz–103 kHz and temperature range from 30 °C to 500 °C. The conduction process is a thermally activated phenomenon, which is confirmed by AC conductivity versus absolute temperature graphs. The process of conduction in the studied compound is electronic in lower temperatures and conductivity is due to the hoping of the ions at higher temperatures. The conduction process is due to the hopping and non-Debye type which is confirmed by Jonscher's universal power law. A study of both AC and DC conductivity study informs the negative temperature coefficient of resistance behaviour. The finding here broadens the family of Sb-modified layered structured material which was a class of ferroelectric with good conductivity values with possible application in the field of optoelectronics as well as in perovskite solar cell. [ABSTRACT FROM AUTHOR]

Structural, bonding, electronic, elastic and optical properties of X3In2As4 (X = Sr, Eu) Zintl phases are calculated theoretically. We used ab-initio simulations using the Vienna Ab Initio Simulation Package (VASP). Structural analysis reveals that Sr3In2As4 and Eu3In2As4 belong to the orthorhombic crystal system. The calculated structural parameters are in good agreement with previously reported results. Electronic properties (band structure and DOS) disclose that both Zintl phases are direct band gap semiconductors. The phonon-based band structures, total and partial density of states confirmed the dynamical stability due to the unavailability of imaginary phonons in all high symmetry directions. The studied Zintl phases meet the criteria of mechanical stability. The computed elastic properties indicate that the Eu3In2As4 has high hardness and shows more stability in comparison with Sr3In2As4. For both Zintl phases, calculations unveil the high anisotropic behavior of mechanical properties. Significant anisotropy was observed for the parallel and perpendicular components in the frequency-dependent optical spectra. [ABSTRACT FROM AUTHOR]

In this study, we synthesized colloidal copper nanoparticles (CuNPs) utilizing Q-switched Nd:YAG laser ablation on a copper plate immersed in double-distilled water at energies of 200 and 400 mJ, respectively, with 100, 200, 300, 400, and 500 pulses. The size and optical properties of nanoparticles were determined using a UV–Vis spectrophotometer, a transmission electron microscope (TEM), and a field emission scanning electron microscope (FE-SEM). The absorption spectra exhibited two surface plasmon resonance peaks (λSPR), one at 217 nm for copper oxide nanoparticles (CuONPs) and the other at 636 nm for CuNPs, with the increase in laser pulses. Consequently, the optical bandgap increased by roughly 3 eV. The TEM and FE-SEM analyses showed nearly spherical Cu nanoparticles with average diameters of 33 and 38 nm for laser energies of 200 and 400 mJ, respectively. An analysis of x-ray diffraction patterns revealed that CuONPs contained the crystallographic planes of a monoclinic and an orthorhombic crystal system. Additionally, the mean crystallite size of laser-ablated nanoparticles increased with increasing pulse energy. Furthermore, the absorption and optical bandgap of CuNPs increased slightly with an increase in ultraviolet irradiation exposure. The results of our study showed an increased inhibitory effect against both Staphylococcus aureus bacteria and Escherichia coli bacteria when CuNPs were irradiated by ultraviolet type C. [ABSTRACT FROM AUTHOR]

The present work elucidates the fabrication of Barium Lanthanum Oxide nanosheets (BaLa2O4 NSs) via a simple one-pot precipitation method. The acquired results show an orthorhombic crystal system with an average crystallite size of 27 nm. The morphological studies revealed irregular-shaped sheets stacked together in a layered structure, with the confirmation of the precursor elements. The diffused reflectance studies revealed a strong absorption between 200 nm and 350 nm, from which the band-gap energy was evaluated to be 4.03 eV. Furthermore, the fluorescence spectrum was recorded for the prepared samples; the excitation spectrum shows a strong peak at 397 nm, attributed to the 4F7/2→4G11/2 transition, while the emission shows two prominent peaks at 420 nm (4G7/2→4F7/2) and 440 nm (4G5/2→4F7/2). The acquired emission results were utilized to confirm the color emission using a chromaticity plot, which found the coordinates to be at (0.1529 0.1040), and the calculated temperature was 3171 K. The as-prepared nanosheets were utilized in detecting latent fingerprints (LFPs) on various non-porous surfaces. The powder-dusting method was used to develop latent fingerprints on various non-porous surfaces, which resulted in detecting all the three ridge patterns. Furthermore, the as-synthesized nanosheets were used to degrade methyl red (MR) dye, the results of which show more than 60% degradation at the 70th minute. It was also found that there was no further degradation after 70 min. All the acquired results suggest the clear potential of the prepared BaLa2O4 NSs for use in advanced forensic and photocatalytic applications. [ABSTRACT FROM AUTHOR]

Acousto-optic (AO) interaction in optically biaxial crystals is of great interest due to the variety of phase matching geometries caused by the low symmetry of the acoustic, optical, and photoelastic properties. The current state of the research in the field of acousto-optics of biaxial crystals is presented. Some promising biaxial crystals of the orthorhombic and monoclinic systems, which are of practical interest as materials for AO devices, are considered. The unique geometries of isotropic and anisotropic diffraction that exist in only biaxial crystals are analyzed, and the AO devices based on these crystals are briefly reviewed. [ABSTRACT FROM AUTHOR]

This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound's orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule's spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal's inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound's structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein's active site. Molecular dynamics simulations reveal the compound's influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins. [ABSTRACT FROM AUTHOR]

The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffraction studies. Spectroscopic methods including NMR, FTIR, ES-MS, and UV were employed for further structural analysis of the synthesized compound. The title compound was found to have crystallized in an orthorhombic crystal system with space group P212121. The S1-N1 bond length of 1.628 (2) Å was a strong indication of the formation of the title compound. The absence of characteristic downfield 1H NMR peak of pyrrolidine ring and the presence of S–N stretching vibration at 857.82 cm−1 on the FTIR are strong indications for the formation of the sulfonamide. The experimental study was complemented with computations at the B3LYP/6-311G + + (d,p) level of theory to gain more understanding of interactions in the compound at the molecular level. Noncovalent interaction, Hirsfeld surface analysis and interaction energy calculations were employed in the analysis of the supramolecular architecture of the compound. Predicted ADMET parameters, awarded suitable bioavailability credentials, while the molecular docking study indicated that the compound enchants promising inhibition prospects against dihydropteroate synthase, DNA topoisomerase, and SARS-CoV-2 spike. Herein we present the solid state structure, noncovalent interaction and spectroscopic analysis of a prospective bioactive compound 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid. [ABSTRACT FROM AUTHOR]

A systematic study of the phase composition of quenched binary titanium alloys with d-metals of groups 5–11 from periods four to six was carried out using the methods of X-ray diffraction analysis. It was found that the formation of the orthorhombic α″-phase depends on the position of the alloying metal in the periodic table. The formation of the α″-phase occurs only in the systems Ti-V, Ti-Nb, Ti-Mo, Ti-Ru, Ti-Ta, Ti-W, Ti-Re, Ti-Os and Ti-Ir, and in other systems, it does not occur. It was found that the critical parameter for the formation of the α″-phase is the difference in the size of titanium atoms and those of the alloying metal {(rTi − rMe)/rTi 100%}. The formation of the α″-phase occurs only in systems where this value is lower than 9 at.%. [ABSTRACT FROM AUTHOR]

Tn this study, Tn-doped MoO3 nanobelts were synthesized using a hydrothermal method to investigate the effects of Tn doping concentration on their physical phase, morphology, and room-temperature hydrogen sensing properties. The results revealed that the Tn-doped products were orthorhombic MoOs nanobelts with an average length of approximately 5/im and a diameter of about 200 nm. As the Tn-doping concentration increased from 2 to 6 at %, the room-temperature hyd rogen sensing properties of the nanobelts were gradually enhanced. However, the properties deteriorated when the Tn-doping concentration was further increased to 1 Oat%. The MoO3 nanobelts with a doping concentration of 6at % exhibited the best room-temperature hydrogen sensing performance, with a response of approximately 1.84 to 3000 ppm H2 and a response time of about 42 s. Moreover, the Tn-doped MoO3 nanobelts showed good repeatability to hydrogen and exhibited excellent selectivity and stability. [ABSTRACT FROM AUTHOR]

A solid solution between relaxor ferroelectric PbMg1/3Nb2/3O3 (PMN) and multiferroic BiFeO3 (BFO) has been synthesized by a solid-state chemical reaction route. The comprehensive x-ray diffraction studies of (1 − x)PbMg1/3Nb2/3O3–xBiFeO3 [(1 − x)PMN–xBFO] confirm the realization of stable and orthorhombic crystal systems. From the dielectric study, relaxor behavior has been observed, which is corroborated by a broadened peak and diffusive phase transition. The magnetoelectric (ME) properties have been explored through P–E loop, M–H loop, and magnetoelectric coefficient analyses. The simultaneous occurrence of polarization and magnetization reveals the ME coupling response of the PMN–BFO compounds. Excellent values of PS = 15.94 μc/cm2, Pr = 7.68 μc/cm2, MS = 12.96 emu/g, Mr = 1.25 emu/g, and ME coefficient value of 220 mV/cm Oe for x = 0.3 are obtained, which is helpful for magnetoelectric field sensor applications. To ascertain its sensing capability, a prototype has been developed, and the sensing behavior of the device has been established by placing it near a designed helical coil electromagnetic field generator structure. [ABSTRACT FROM AUTHOR]

A superhard carbon phase with Pmmm (D2h1, 47) symmetry is predicted by using a recently developed particle swarm optimization method for searching for crystal structures. The carbon phase is an orthorhombic crystal system that contains 16 atoms per unit cell, named oC16, which has an all-sp3-hybridized bonding network and contains a large cavity. oC16 has a distinct topology, including zigzag four-, five-, six-, and eightfold carbon rings. The dynamic, elastic, and electronic properties of oC16 are investigated by first-principles calculations, and the results show that oC16 is more energetically stable than the experimentally synthesized T-carbon, BC8, and BC12. The phonon spectra and elastic constants confirm its dynamical and mechanical stability at zero pressure, respectively. The calculated bulk moduli and hardness indicate that oC16 is an ultra-incompressible and superhard material. Analyzing its electronic band structure reveals that oC16 has insulation characteristics with an indirect bandgap of 4.42 eV. Also investigated is how the elastic moduli of the oC16 phase depend on the crystal orientation. Because of its superhard and porous properties, the potential uses of oC16 include hydrogen storage, molecular sieves, coating, and tools for cutting, polishing, and grinding. [ABSTRACT FROM AUTHOR]

Herein we report, an efficient red-emitting phosphor Ca 3 Ga 4 O 9 :Eu3+ (Eu3+: CGO) was synthesized via a conventional solid-state reaction technique. The physicochemical properties of the given oxide phosphors were investigated in terms of structural, elemental, compositional, and optical characteristics. The XRD study indicates that the compound CGO and Eu3+: CGO have been crystallized in an orthorhombic crystal system with the space group of Cmm2. The nature of the oxidative state of the elements and their compositional ratios were demonstrated by the XPS and EDS studies. The SEM analysis of the phosphor samples reveals micro flakes embedded in rod-like morphology. UV–Visible diffuse reflectance studies were performed to study the optical properties of the oxide phosphors. The optical energy gap value has been calculated using Kubelka-Munk equations and the values have a reducing trend due to the addition of the Eu3+ ion. The photo-emissive properties of the Eu3+ doped samples were illustrated by the PL analysis with the excitations of 465 nm and 394 nm (7F 0 -5D 2 and 7F 0 -5L 6) respectively. The photometric (color coordinates, color purity, and correlated color temperature) parameters were also calculated. The Eu3+ doped samples show a high color purity within the range of 96.75–98.71%. The correlated color temperature (CCT) was also computed from the calculations which have the values from 1819 K to 1898 K. These results depict that the prepared Eu3+ ions doped oxide phosphor will be an efficient red-emitting candidate for white LED application. [ABSTRACT FROM AUTHOR]

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P212121. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

The grossular garnet from rodingite-type rock from the Suva Česma area in western Serbia is characterized with its weak anisotropic nature. Because its anisotropy could indicate a non-cubic lower symmetry, SEM-EDS and Rietveld powder refinement methods were used. The SEM-EDS results have shown that the garnet has a (Ca3.00Mn0.01)3.01(Al1.82Fe0.15Ti0.02)1.99(Si2.97Al0.03)3.00O12 chemical composition (i.e., Grs91Adr08), which can be more specifically explained as ferric iron containing grossular. The next step further used Rietveld powder refinements of the various crystal structures in the Ia‾3d, R‾3c, R‾3, I41/a, Fddd, C2/c, and I‾1 space groups as well as a single mixture, which was followed by a comparative analysis of the R-values, site occupancy factors, and bond lengths and angles. The synthesis of these results showed both that the studied grossular garnet is not cubic and that it crystallized in the disordered Fddd space group with the final RB = 5.29% and RF = 1.75%. It was presumed that the grossular formed at temperatures between 150 and ~600 °C. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

The effect of elastic constants, cij, on the nature (easy or difficult) of a cleavage system in mono-crystalline YBa2Cu3O7−δ is investigated by employing a novel three-dimensional eigenfunction expansion technique, based in part on the separation of the thickness variable and partly on a modified Frobenius-type series expansion technique in conjunction with Eshelby–Stroh formalism. Out of the three available, complete sets of elastic constants, only the experimental measurements using resonant ultrasound spectroscopy merit serious attention, despite reported values of c12 and, to a lesser extent, c66 being excessively high. The present investigation considers six through-thickness crack systems weakening orthorhombic mono-crystalline Yttrium barium copper oxide (YBCO) plates. More importantly, the present investigation establishes sufficient conditions for crack path stability/instability, which entail a cleavage system being easy or difficult, i.e., whether a crack would propagate in its original plane/direction or deflect to a different one. This criterion of fracture mechanics is then employed for accurate determination of the full set of elastic constants of superconducting mono-crystalline YBCO. Finally, heretofore unavailable results pertaining to the through-thickness variations of stress intensity factors and energy release rates for a crack corresponding to symmetric and skew-symmetric hyperbolic cosine loads, which also satisfy the boundary conditions on the plate surfaces, bridge a longstanding gap. [ABSTRACT FROM AUTHOR]

1,3,5-Triazine derivatives have a wide range of biological and pharmaceutical activities. According to the extensive application of this compounds, 3-(4-chloro-6-(4-morpholinophenyl)amino)-1,3,5-triazin-2-yl)amino)-N-methylthiophene-2-formamide was synthesized and characterized by 1H-NMR, 13C-NMR, HRMS, FT-IR, and single crystal X-ray diffraction. Moreover, density functional theory (DFT) calculations of this compound were carried out at B3LYP/6-311 level. The result indicated that the crystal structure was orthorhombic crystal system. Moreover, the biological activity of this compound was evaluated as novel FAK inhibitor. [ABSTRACT FROM AUTHOR]

In this paper, nonlinear optical (NLO) active single-crystal 2-amino-6-ethoxy benzothiazolium diphenylacetate (BTDPA) crystallized in an orthorhombic crystal system with non-centrosymmetric space group P212121. The thermal studies (TG–DTA and DSC) and characterization studies such as FT-IR, FT-Raman, NMR, UV–Vis–NIR, PXRD, and NLO studies (Kurtz–Perry powder method) of BTDPA crystal were recorded and investigated. Molecular geometry of BTDPA was optimized using quantum chemical computational method with M06-2X functional and 6-31G** basis set. Frontier molecular orbitals, molecular electrostatic potential, and density of states were calculated for optimized geometry to see the trend of electronic charge distributions at ground state. The TD-M06-2X method was used to calculate electronic transitions which were compared with experimental UV–Visible spectrum of BTDPA. Additionally, at molecular-level static isotropic, anisotropic linear polarizability, and third-order NLO polarizability were also calculated which were found to be 42.33 × 10–24 esu, 24.27 × 10–24 esu, and 18.95 × 10–36 esu, respectively. The current investigation of BTDPA molecule highlights good optical and nonlinear optical properties which can be of added value in the field of optoelectronic and laser applications. [ABSTRACT FROM AUTHOR]

Bio-compatible water-soluble conjugates of Co(II), Cu(II) and Zn(II) (1–3), [Co(Boc- L -valine)2(imidazole)2], [Cu(Boc- L -valine)2(imidazole)2], and [Zn(Boc- L -valine)2(imidazole)2], were synthesized and comprehensively characterized by various spectroscopic techniques (UV–visible, FT-IR, ESI-MS, EPR, 1H NMR, 13C NMR) and single crystal X-ray diffraction which showed that the complexes 1–3 crystallized in an orthorhombic crystal system, in a slightly distorted octahedral geometry having the space group P21212. Density functional theory calculations were performed to correlate the energy of frontier molecular orbitals with the stability and reactivity of the complexes. In vitro DNA binding interaction studies of complexes were performed by employing various biophysical techniques and their corroborative results revealed (i) the electrostatic mode of binding in the groove region of DNA, (ii) pBR322 plasmid cleavage at a low concentration of 5–12.5 μM via an oxidative pathway in complexes 1 and 2 and the hydrolytic mechanism in the case of 3, (iii) changes in the 1H NMR chemical shift values of the NH2 group of GMP after interaction with complex 3, (iv) alteration in the EPR parameters of complex 2 after complexation with DNA, (v) SOD mimetic activity of complex 2 with the IC50 value of 2.08 μM and (vi) a good and selective cytotoxicity profile against chemo-resistant MCF-7 and MDA–MB–231 cancer cell lines by complex 1. Molecular docking studies complemented the spectroscopic results and confirmed the electrostatic interaction of complexes in the groove region of DNA. [ABSTRACT FROM AUTHOR]