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Iron sand (Magnetite / Fe2O3) extracted using the mechanical alloying method with time variations 2 minutes (sample A/C662), 4 minutes (sample B/C690) and 6 minutes (sample C/C691) have been conducted. The result XRD pattern shows that there is proof that milling time affects the crystallinity of iron sand. The sharper peak and increased peak diffraction of iron sand by different milling times show that the milling time can cause an increase in the crystallite. The sharp peak (the best crystalline) is the sample milling at 6 minutes (sample C/691). The phase of iron sand contains hematite, magnetic and silica according to the plane of indices miller. [ABSTRACT FROM AUTHOR]

Natural fiber reinforced composites are a type of composite material incorporating fibers derived from natural sources. These composites offer an environmentally sustainable solution for construction materials, contributing to eco-friendly practices. One notable application is in the creation of building insulation materials, where natural fiber composites enhance energy efficiency and diminish material waste. This study specifically explores the utilization of fibers from the desert plant Prosopis juliflora as reinforcement in phenol formaldehyde resin to produce composite materials. In this study, two types of fibers from Prosopis juliflora alkali-treated and alkali-untreated and their composites with 5%, 10%, 15% and 20% Wt. fiber loading were examined. The findings indicate that the alkali-treated fibers exhibit an enhanced crystalline structure compared to the untreated fibers. This improvement in crystallinity can be substantiated through the analysis of XRD graphs. The removal of amorphous components from the cellulose by alkali treatment crystalline regions become more dominant, leading to a greater intensity of peaks associated with bleached fibers in the XRD pattern. In the experimental results for composites with increasing % Wt. fiber loading, the maximum peaks were observed at 2θ values for both untreated (UTFRPFC) and alkali-treated (ATFRPFC) Prosopis juliflora fiber composites. The corresponding maximum intensities were also recorded by XRD Spectrum. The experimental results reveal a trend in % crystallinity values concerning the % Wt. fiber loading for both untreated (UTFRPFC) and alkali-treated (ATFRPFC) composites. The findings indicate an increase in % crystallinity values from 5% to 15% fiber loading for both untreated and treated samples. However, a further increase in % Wt. of fiber beyond 15% results in a decrease in % crystallinity. The highest % Crystallinity is observed in ATFRPFC 15 is 64.11%. [ABSTRACT FROM AUTHOR]

Ab-initio crystal structure determination using laboratory X-ray powder diffraction data of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde (1) has been carried out. The indexing of X-ray powder diffraction pattern resulted in monoclinic unit cell. After solving the structure, the Rietveld refinement converged to Rp = 0.0404, wRp = 0.0548 for 1. The nature of intermolecular interactions in 1 has been analyzed through Hirshfeld surface and two-dimensional fingerprint plot. The crystal packing in 1 is influenced by C-H···O bonds and π···π interactions, which assemble molecules into three-dimensional supramolecular framework. Hirshfeld surface analysis of 1 as well as a few related benzaldehyde derivatives retrieved from the Cambridge Structural Database (CSD) indicate that about 60% of the Hirshfeld surface areas in these compounds are due to H···H and C···H contacts. [ABSTRACT FROM AUTHOR]

Dielectric properties are crucial for designing efficient materials and devices across a range of technological applications. In this study, a topological insulator pallet of Bi2Te2.9Se0.1 has been prepared using Palletizer. Compressed Pellet into a circular (Bulk) shape was used for the dielectric parameter study. The dielectric parameters were examined by a solid test fixer of VNA at room temperature. The dielectric properties have been found and got the peak in the XRD characteristic. Dielectric loss is almost constant and after that, it decreases which shows the polarization and charge of the material. XRD analysis was done for used to identify the crystal structure. [ABSTRACT FROM AUTHOR]

Solvothermal synthesis was carried out for pure and Mn doped Bi2Te3 nanostructures. XRD verified that produced samples have rhombohedral crystal structure of space group R3̅m. FESEM studies revealed the hexagonal plate like morphology. EDS was performed to obtain elemental composition. Mn doping in nanostructured Bi2Te3 introduced the mass fluctuation and large density of interfaces which further may reduce the thermal conductivity. Seebeck coefficient can also be increased via quantum confinement attributable to nanostructuring. Therefore, doping with nanostructuring may be a beneficial method for raising Bi2Te3's "figure of merit (ZT)" for thermoelectric applications. [ABSTRACT FROM AUTHOR]

Three compounds containing phenoxy acetohydrazide and their crystal structures were compared for derivatives of 2-methyl-phenoxy)acetohydrazide,2-(4-Methoxyphenoxy)acetohydrazide, and 2-(4-Methylphenoxy)acetohydrazide. Structures 1 and 3 crystallised in the monoclinic crystal system with fedorov groups P2/n and P21/c, whereas Structure 2 did so in the orthorhombic crystal system with fedorov group P212121. With the use of single crystal X-ray diffraction data taken at room temperature and full-matrix least-squares refinement techniques, the crystal structures of all three molecules were determined. The Reliable Index of the aforementioned compounds was discovered to be 0.0377 and 0.030 for derivatives 1 and 2, and 0.067 for compound 3. [ABSTRACT FROM AUTHOR]

A novel cathode material La0.5Sr0.5Bi0.2Co0.6Fe0.2O3–δ ceramic was synthesized via an inexpensive flash pyrolysis method and then conventional sintering. The phase and microstructure of La0.5Sr0.5Bi0.2Co0.6Fe0.2O3–δ ceramic were investigated using X-ray diffraction and scanning electron microscopy. The Rietveld refinement program is used to estimate the bond length, unit cell parameters, and crystal structure. The XRD pattern revealed a pure single phase with rhombohedral structure and R3̄c space group symmetry in the sample sintered at 700 °C. FESEM micrographs of the sample sintered at 700 °C showed a notable porosity and nano grain size (50-100 nm) on the fracture surface. [ABSTRACT FROM AUTHOR]

Trivalent samarium ions are doped in the crystal structure of La2MgTiO6 prepared via combustion process. The XRD pattern identify the formation of single-phase orthorhombic structure with space group pbnm. Using UV-Visible info, the optical parameters such as the refractive index, bandgap and Urbach energy are computed to be 2.2705, 3.5745 eV and 484 meV respectively. When excited with 405 nm, the PL spectra show three prominent peaks at 564 nm, 601 nm and 647 nm due to 4G5/2→6H5/2, 4G5/2→6H7/2 and 4G5/2→6H9/2 transitions respectively. The optimized doping concentration is estimated 2% resulting from the nearest dipole-dipole exchange mechanism, above which concentration quenching is observed. The CIE and CIEL*a*b* diagram confirm orange-red emission with coordinates (0.5808, 0.4184) and colour purity 99.99%. [ABSTRACT FROM AUTHOR]

Polycrystalline Nd2FeTiO6 [NFTO] samples have been prepared using the solid-state reaction technique. NFTO was indexed to the monoclinic crystal structure in space group P121/c1. Based on the main peaks, an average crystallite size of 54 nm was determined. As the temperature decreases, the sample's impedance shows semiconducting behaviour. Peaks in the imaginary of impedance (Zim) data point to the possibility of a relaxation process occurring within the sample. The Nd2FeTiO6 sample has potential applications in several modern electrical devices. [ABSTRACT FROM AUTHOR]

Herein we report the facile synthesis of silver nanoparticles (AgNPs) via the green synthesis method using mangosteen (Garcinia Mangostana L.) peels waste extract (MPE) as the bioreducing agent. The synthesized AgNPs were employed as the probe in the paper-based colorimetric detection of Pb2+. Initially, the MPE was prepared using a reflux system for a 3 h reaction, followed by mixing the AgNO3 precursor and the prepared MPE, then left undisturbed for a 6 h reaction until a dark brown solution of AgNPs was obtained. The AgNPs showed a strong visible absorbance peak at 415 nm that indicated the AgNPs were successfully formed, whereas there was no peak observed at 415 m for the MPE. Further investigation, the IR spectra revealed that the OH-groups of flavonoids derivative in the MPE have a main role in the AgNPs formation, while the XRD pattern confirmed the prepared AgNPs have face center cubic structure with the crystalline size of 11.38 nm as well as the SEM characterization showed a spherical to triangle morphology of AgNPs. The paper-based-colorimetric performance evaluation showed a wide linearity range from 8 ppb to 100 ppm with a limit of detection (LOD) less than 12.50 ppm and high selectivity toward Pb2+ instead of Zn2+, Mg2+, Na+, and K+ at 30 min reaction, indicating the green synthesized AgNPs have the potential for probe in colorimetric sensing. [ABSTRACT FROM AUTHOR]

The hydrothermal process was used to successfully synthesize Samarium (III) hydroxide (Sm(OH)3) nanoparticles (NPs) in this study. The structural, morphological, vibrational spectra, functional groups, and optical properties of Sm(OH)3 NPs were studied using XRD, SEM, FT-IR, and UV-Vis spectroscopy. XRD confirms that synthesized samples have a hexagonal phase system with a crystalline structure having no impurity phases. SEM showed spherical morphology of Sm(OH)3 NPs. The presence of Sm (OH)3 NPs was confirmed by the FT-IR spectrum, which revealed the presence of Sm-O-H stretching vibration at 692 cm−1. The energy band gap was calculated to be 2.89 eV. [ABSTRACT FROM AUTHOR]

Pyrimethamine is a drug used in the treatment of toxoplasmosis. In labeled compounds for the diagnosis and therapy of toxoplasmosis development, it is necessary to select a labeling method to determine the structure of products. The iodination of pyrimethamine in this research uses non-radioactive iodine. The method used in this research is the oxidation method using chloramine-T at room temperature. White powder soluble in water or DMSO is obtained as a product. There was a change in color at a temperature of 260°C, did not melt until a temperature> 290°C. Observation under a microscope looks like a rod-shaped crystal. Strong absorption saw at a wavelength of 616.96 cm−1 in the FTIR spectra, which is typical for the C-I bond. The other absorptions also obtained at wavelength of 3300-3500 cm−1 (primary N-H bonds); 2970.07 cm−1 (C-C and C-H bonds); 1531.54 cm−1 (C=C bond); 1648.42 cm-1 (C=N bond); 1103.53 cm-1 (C- N bond); and 811.17 cm−1 (C-Cl bond). Based on the result, the oxidation method is the potential for the iodination of pyrimethamine. This research still needs to be supplemented with NMR, MS data, and further observations regarding the crystal structure. [ABSTRACT FROM AUTHOR]

At present, experimental studies often do not coincide, and sometimes contradict the mathematical models used to evaluate the physical process during the experiment. Sometimes during the experiment, it is possible to establish new data. Thus, the discovery of monatomic two-dimensional materials not only established the existence of such materials, but also refined the theory of the crystal structure of materials by O. Bravais, which was a "dogma" for almost two centuries. Mathematical models contribute to the development of scientific thought and experimental research; however, the "priority" of research should still be the physical representation of the mechanism of the process. At the same time, the model of the physical process should be applicable not only in this particular study, but also in related areas of research, which will make it possible to establish a single mechanism existing in nature. To do this, it is necessary to analyze between the "separate" concepts and equations existing in science in order to find common patterns. In this paper, it is proposed to establish the relationship between the equation that determines the Poisson's ratio ν and the structure of the crystal lattice in the form of the size parameter of the unit crystal cell of the crystal - a. We will establish this relationship for the elementary cell of iron, which, according to the theory of O. Brave, has a body-centered cubic crystal lattice. [ABSTRACT FROM AUTHOR]

This study includes a brief survey of the literature on silver nanoparticles synthesized by green methods. Where the green chemistry method was used to prepare silver nanoparticles, and the survey showed that different types of plants are promising for environmentally friendly treatment methods, properties, and possible uses as alternatives to silver nanoparticles. The paper lists the basic classes of nanomaterials and the advantages of the synthesis of nanoparticles extracted from fungi and bacteria. More details on the specific properties and bandgap energies of the nanomaterials can be found in the manuscript. The energy bandgap of AgNPs was formulated as a function of shape and size. The modeling theory was founded on the aggregation energy of Ag nanoparticles with respect to the crystal structure; We find that the energy bandgap of AgNPs depends on the particle shape and size. According to this model, as the particle size of nanostructured materials decreases, the energy gap is found to increase. The energy gap increases according to the results of this paper. This paper is based on various observations and supports the validity of Ag nanoparticles. [ABSTRACT FROM AUTHOR]

Halide perovskite materials are intensively studied with respect to their optoelectronic properties, in the quest for novel stable and reliable solar cell materials. Computational methods complement experimental data adequately but the associated computational costs and the extremely large number of potential materials, call for shortcuts that can narrow down our search, in the form of trustable structure-property correlations. Here, we employ graph theory to extract quantitative descriptors of the crystal structure, and correlate them with physical properties. In particular, we use atom-atom proximity to define adjacency relations and to map the structure of selected halide perovskite compounds to graphs preserving their topology. These graphs are processed according to the concept of equitable partition or, alternatively, on the basis of chemical composition, to derive the corresponding quotient graphs. We calculate the spectra of all these graphs and compute an appropriately defined compression ratio that compares the original graph with its equitable partition and quantifies the symmetry and regularity of the former. Important spectral information as the Perron-Frobenius and Fiedler eigenvalues, as well as the compression ratio, are compared with measured physical properties and interesting correlations come to the fore. These observations may pave the way to novel structure-property relation schemes allowing the prediction of properties and, ideally, identify the best materials for optoelectronic devices. [ABSTRACT FROM AUTHOR]

The multiferroic composite, 0.10BaTiO3−0.90Ba0.9Ca0.1Fe12O19 investigated in the current study was synthesised by a solid-state reaction technique. The Powder X-ray Diffraction and Rietveld Refinements are used to validate successful composite synthesis and phase development. The composite consists of barium titanate (BT), which serves as the ferroelectric phase, and BaM (M-type barium hexaferrite) doped with Ca (BaCaFO), which serves as the ferromagnetic phase. The low-frequency behaviour of the dielectric constant (ε') and the dielectric loss (tan) is explained by referring to Maxwell-Wagner interfacial polarisation and Koop's two-layer model. The M-H loop illustrates the composite's magnetism. In accordance with the law of approaching saturation (LAS), the magnetization at saturation is calculated to be 70.33 emu/g. [ABSTRACT FROM AUTHOR]

Single phase double perovskite Sr2NiWO6 was synthesized by high temperature solid state reaction method. Crystal structure of the sintered sample was determined using X-Ray Diffraction (XRD) at room temperature. Space group (I4/m) and tetragonal symmetry of Sr2NiWO6 was confirmed by Rietveld refinement through Full-prof suite software, along with a small impurity phase of SrWO4 and Sr2WO5 at 27.70˚ (2θ). Small values of residual factor, weighted residual factor (R factors) and chi2 (χ2) demonstrated a good relation between observed and calculated intensities. For the calculation of bond length and bond angles, Visualization for Electronic Structural Analysis (VESTA) software was used. Micro-structural and elemental composition analysis of the synthesized sample was analysed using Field Emission Scanning Electron Microscope (FESEM) with Energy Dispersive X-Ray (EDX). Also, phonon modes for vibration of octahedra (WO6) were investigated by Raman spectroscopy at room temperature. [ABSTRACT FROM AUTHOR]

CuCrO2 material is a delafossite compound which is thought to have superconducting and thermoelectric properties. The purpose of this study was to analyze the effect of the addition of Co on the synthesis of the CuCrO2 material using the solid-state method. The samples were synthesized with and without Co doping. X-ray diffractometer (XRD) and scanning electron microscopy - energy dispersive spectroscopy (SEM-EDS) were used to characterize the crystal structure and morphological properties. It started with weighing the raw materials according to stoichiometric calculations, then grinding, calcining, sintering, then forming into pellets and re-sintering the samples. The XRD results showed that each sample formed major phase of CuCrO2 and minor impurities of CuCr2O4 and Co3O4 with the crystallite size decreased when Co was doped. Based on SEM results, the samples showed the decrease in particle size on sample with doped Co but remained homogeneous. It also showed the addition of Co did not substitute the Cr atom in the crystal structure. [ABSTRACT FROM AUTHOR]

MgB2 has the potential for superconducting wire applications because it has a simple crystal structure, high current density and coherence length, and grain boundaries transparency. So, it is expected to be used as a substitute for Nb3Sn and NbTi superconducting materials in magnetic resonance imaging (MRI) applications in the health sector. The chemical doping technique to achieve the superconductivity phenomenon is considered the most effective in increasing the Jc and Hc of the MgB2 superconductor. The chemical doping technique in the form of nano carbon and graphite using the powder in sealed tube (PIST) method was carried out in this study by inserting Mg, B, and various carbon powders into a 316 stainless steel tube with the desired composition, then both ends of the tube were pressed to isolate the sample from oxidation during the sintering process. Four (4) variations of carbon doping composition in this study, i.e., variation carbon doping as much as 5 and 10 wt.%, then variation graphite as much as 5 and 10 wt.%. The effect of adding graphite and carbon nanoparticles is known through X-ray diffraction (XRD) analysis to determine the phase change and crystal structure, then observations using scanning electron microscope (SEM) to determine particle size, homogeneity, and porosity of each sample. The effect of adding of graphite and carbon nanoparticles is known through XRD analysis and observations using SEM. Analysis of the XRD results showed that the peaks formed were MgB2, and the other phases were Mg, B, C, and MgO, with an average crystal size of 38.1159, 33.5453, 28.0377, 17.0373, and 25.2136 nm. While the results of SEM observations indicate that the grains have started to become homogeneous, there is still porosity and agglomeration in some samples with an average grain size of 2.4913, 2.51926, 2.5163, 2.53742, and 2.5126 µm. [ABSTRACT FROM AUTHOR]

Lithium containing manganese and nickel in the form of LiNi0.5Mn1.5O4 (LNMO) as cathode material for Li-ion battery was synthesized with addition of yttrium (Y) as doping element. Characterization and analysis were emphasized to study the effect of Y addition to the crystal structure of LNMO. X-ray diffraction (XRD) technique was employed to obtain diffraction pattern and the crystal structure was determined by using Rietveld analysis. The results shows that LNMO with Y=0 fit with space group Fd-3m with some LixNi1-xO detected as impurities. The addition of Y=0.05 mol and Y=0.1 mol resulted in the change of structure to space group P4332 marked with the emergence of some superstructure diffraction peaks. Yttrium was confirmed to enter 4b site co-existed with Ni and this result is closely related to the increase in lattice parameters of LNMO and crystal unit volume with increasing Y addition. The addition of Y is liable to the formation of more stable (Ni,Y)O6 and MnO6 octahedra and whole crystal structure. The result from this study is important to determine and understand the relationship between structure and physical properties of LNMO with Y doping in order to improve electrochemical performance as cathode material in Li-ion battery. [ABSTRACT FROM AUTHOR]

While negative thermal expansion (NTE) is an unusual physical phenomenon, it's not rare anymore. Materials showing NTE contract upon heating and expand upon cooling. NTE materials are of huge importance from both scientific and technological point of view because of their potential applications. Many different types of materials have been discovered till date which show NTE behavior and have been studied in great details. Oxides, cyanides, metal– organic frameworks (MOFs), Prussian Blue analogs (PBAs) etc. are some classes of materials showing NTE, to name a few. Although there are some articles on negative thermal expansion behavior shown by different types of materials, a comprehensive review on NTE shown by PBAs are often missing. In this paper, we focus on and present a brief review of NTE behavior shown by PBAs. NTE coefficients along with crystal structures of the PBA materials, possible mechanisms and correlations are reviewed and discussed. [ABSTRACT FROM AUTHOR]

Ka0.5Na0.5NbO3 lead free piezoelectric ceramic abbreviated as KNN has been prepared via solid state reaction method. This study focused on effect of different sintering temperatures on crystal structure as well as piezoelectric constant, d33 properties. Three different temperatures i.e 1000 °C, 1100 °C and 1200 °C were applied for sintering process and continued with poling treatment at 4.0 kV/cm DC voltage for d33 measurement. The XRD spectrum profile confirmed that all samples maintain as single phase KNN with monoclinic structure. Close observation demonstrated that higher sintering temperature decrease the volume of unit cell. Higher sintering temperature also promoted denser sample. However, highest sintering temperature (1200 °C) decrease the d33 value (63 pCN−1). The optimized d33 value i.e 104 pC/N was shown by sample with sintering temperature of 1100 °C. This study proved that appropriate sintering temperature affect the density and crystal structure formation simultaneously influenced the piezoelectric performance. [ABSTRACT FROM AUTHOR]

The structural, electronic, elastic, mechanical, phonon, and thermodynamic properties of A-X (A: Mg, Ca, Sr, Ba; X: La, Nd, Sm) intermetallic compounds have been studied using density functional calculations. The structural predictions were performed using the structure search code Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) combined with Vienna Ab initio Simulation Package (VASP). The density functional perturbation theory (DFPT) is used to calculate the phonon frequencies. The structural stability of these compounds has been carried out using total energy versus volume and heat of formation. The elastic constants and phonon dispersion have also been carried out. The electronic behavior of the titled compounds has been studied, and the bonding natures derived through the electronic band structures. Moreover, the effect of temperature on the thermodynamic properties of these compounds was carried out by quasi-harmonic approximation. [ABSTRACT FROM AUTHOR]

Perovskite SrCoO3 material is synthesized using sol-gel method followed by solid state reaction at three different temperatures 700 °C, 800 °C, and 900 °C. The crystalline structure of the material is confirmed by XRD, and the presence of the functional groups is confirmed by FTIR. The electrochemical performance of the material is carried out using a three-electrode system. The material synthesized at 700 °C exhibits a high specific capacity value of 303 C/g at a current density of 1 A/g, and it exhibits 50% capacity retention after 10,000 charge-discharge cycles at 10 A/g. [ABSTRACT FROM AUTHOR]

Two-dimensional layered materials (MoS2 and WS2) are well-known semiconductors and possess interesting physical properties. The nanostructures of these materials with active edge sites exhibit excellent electrocatalytic activity in acidic and alkaline conditions. Transition metal doping is one great research strategy that made the advancement of electrocatalytic behavior layered semiconductors. Here, the investigations on the electrochemical activity towards HER and supercapacitor studies of Ru doped WS2 nanosheets are presented. XRD analysis reveals that the Ru doped WS2 nanosheets exhibit a 2H-hexagonal crystal structure with evidence Ru was successfully incorporated in the WS2 crystal lattice. It is found that the HER overpotential of the catalyst is decreased with increasing Ru content and reaches the value 103 mV (at 10mA/cm2) for 12 at% of Ru from 186 mV of undoped WS2. Further, the electrochemical double layer capacitance of WS2 is increased with Ru content and the best catalyst of 12 at% of Ru possesses 33.04 mF/cm2 specific capacitance. Clearly, Ru doping has a beneficial effect on the electrocatalytic activity of WS2 nanosheets. [ABSTRACT FROM AUTHOR]

CuAlTe2 is a solid with considerable crystal field energy and feeble spin orbit coupling, with the possibility of strong spin accumulation due to local interactions. In this work, we investigate low temperature magneto transport in CuAlTe2 and spin accumulation strength in it with energetics, at low magnetic fields. CuAlTe2 was synthesized using vacuum melt growth technique. The formed compound was subjected to structural, morphological and compositional analysis. The crystal structure of the formed solid was tetragonal. The magnetotransport studies were carried out from 10 K to 300 K. The magnetoresistance (MR) at the room temperature was positive and of the order of 1.5 % indicating paramagnetic interaction. At 10 K the MR was negative, indicating strong spin dependent scattering. The AC-MR showed a similar response with enhanced effect, giving 10 % MR at 1 kHz and 1 kOe magnetic field, which inferred increased spin accumulation. A Coulomb gap was observed in CuAlTe2 from 15 K to 50 K associated with formation of charge density waves (CDWs) and a confined low dimensional charge transport. The DC resistivity variation was subjected to Arrhenius analysis which indicated a strong phonon intervention in charge and spin transport with dynamic activation energy of 0.3 keV to 0.5 keV with power of 10 in Coulomb-block region. These findings are useful in developing CDW based AC spintronic devices. [ABSTRACT FROM AUTHOR]

We have studied the structural and electrical transport properties of LaCrO3 perovskite. Epitaxial thin film of LaCrO3 has been prepared on SrTiO3 (100) substrate using the pulsed laser deposition (PLD) technique. Structural analysis revealed that LaCrO3 has an orthorhombic crystal structure with Pnma space group. The resistivity of bulk LaCrO3 showed metal to insulator behavior, and Mott's variable range hopping (VRH) model at high temperature. The films' quality was confirmed by Atomic Force Microscopy (AFM), and the electronic charge transport in this system was found to follow power law dependence at low temperature. [ABSTRACT FROM AUTHOR]

A wide range of materials with properties akin to topological semimetals have been grown in the lastdecade. Here we reportsynthesis and characterization of polycrystallineCo3In2S2 which is a Co-based Shandite compound. The crystal structure of polycrystalline Co3In2S2 is R-3m, that shows no magnetic phase transition within the temperature range 3.8 K to 300K. It also shows a large non-saturatingpositive magnetoresistance. [ABSTRACT FROM AUTHOR]

In the present research work phase-pure BiFeO3 and CaTiO3 powders were synthesized using the standard solution combustion technique. BFO and CTO powders were calcined at different temperatures and optimized at 650 °C/2h for BFO and 1250 °C/4h for CTO. XRD characterization was carried out to identify the crystal structure. Rietveld refinement tool was used to confirm the phase. The rhombohedral crystal structure for BFO with R3c symmetry and orthorhombic crystal structure for CTO with Pbnm symmetry was obtained. Thermal characteristics were observed using TGA in a controlled atmosphere up to 1000 °C. Morphology features of (BiFeO3)(x) – (CaTiO3)(1-x) sintered pellets were observed using FESEM. The average grain size for x = 0.2 was found to be ∼1.70 µm and for x = 0.4 ∼0.9 µm. P-E hysteresis behaviour shows the maximum polarization of ∼8.03 µC cm−2 for x = 0.2 and 5.24 µC cm−2 for x = 0.3 at a frequency of 25Hz. Maximum polarization has been seen to decrease with increasing BFO content. [ABSTRACT FROM AUTHOR]

Crystal structure and impedance spectroscopy investigation of Lanthanum modified Bi0.35-xNa0.35Sr0.3LaxZr0.1Ti0.9O3 (BNSZT) electro-ceramics are reported. La modified BNSZT composites are synthesized by solid state mixed oxide technique using their constituent carbonate and oxides; the wet mixed oxides were calcined at 1000°C for 12hrs. X-ray diffraction characterization are carried out on the calcined powder to confirm the crystal structure and the variation of lattice parameters, volume of the unit cell, average crystallite size and de-gree of tetragonality as a function of La modification. Impedance spectroscopy investigation are reported on the pure and 8% modified BNSZT at room temperature. [ABSTRACT FROM AUTHOR]

Lead free NBT (sodium bismuth titanate) is an emerging ferroelectric material due to its ability to replace the lead based ceramics. In this work, the solid state reaction method is employed to prepare Sr modified Na0.5Bi0.5TiO3 (Na0.5Bi0.47Sr0.03TiO3). The structural, dielectric, ferroelectric, and optical properties have been investigated. The crystal symmetry has been identified from XRD and Raman spectra. The surface morphology of the prepared sample has been investigated from the FESEM micrograph. The average crystallite size is found to be 1.6 μm calculated by image J software. The frequency dependent dielectric properties of the sample has been studied in the range 10 Hz to 10 kHz. A wide optical bandgap (∼3.5 eV) of Na0.5Bi0.47Sr0.03TiO3 has been observed from the Tauc plot of UV spectra. [ABSTRACT FROM AUTHOR]

We have studied structural, magnetic and magnetodielectric properties of polycrystalline sample α-Mn2O3 and Mn2-xVxO3 (x = 0.05). Rietveld refinement of powder x-ray diffraction data reveal the orthorhombic structure (space group Pcab) of α-Mn2O3.Vanadium doping modifies crystal structure from orthorhombic to cubic structure (space group Ia-3). The unit cell volume is found to decrease for Mn2-xVxO3 (x = 0.05). It is reported that α-Mn2O3 is a multiferroic material with an antiferromagnetic transition at ∼ 80K. Further, an anomaly in dielectric measurement at antiferromagnetic transition correlates to magnetodielectric coupling behavior. [ABSTRACT FROM AUTHOR]

A new organic nonlinear optical material 7-(4-bromobenzyl)-3-(tert-butyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-onehemihydrate (TDTZ) single crystal was grown by slow evaporation solution technique. The lattice parameters of the grown crystal were elucidated by single crystal X-ray diffraction method. The crystal structure revealed the crystallization of the compound in the monoclinic system withthe C2/c space group. UV-Vis NIR spectrum analysis deciphered TDTZ's optical transmittance, cutoff wavelength, and bandgap. Hirshfeld surface studies were performed to understand the intermolecular interactions of the title compound. The density functional theory (DFT) using B3LYP functional with 6-311G (d,p) basis set was carried out forFrontier Molecular Orbital (FMO) analysis to estimate the transition barrier and chemical reactivity. Nonlinear optical activity wasdetermined from TDHF methods with 6-31G(d) basis sets using the GAMESS program. [ABSTRACT FROM AUTHOR]

We have applied a computing program, Visualization for Electronic and STructural Analysis (VESTA), to obtain the three-dimensional (3D) visualization of the crystal structures models and Patterson densities form model electron and nuclear density of the 2H-phase and 3R-phase of nanocrystalline WS2. Here we present a new view for 3D representation of WS2 phases which may consider for additional perceptive and optimization of their crystallographic properties from fundamental to application oriented research. The obtained crystallography parameters can be considered as important findings in both theoretical and experimental approaches as well as elementary aspects towards the research for structural visualization of polymorphs nanocrystalline materials. [ABSTRACT FROM AUTHOR]

Crystallographic characteristics especially crystal structure and Patterson densities form model electron and nuclear density of crystalline Fe2O3 phases are identified. A detailed study on five crystalline Fe2O3 phases in particular γ-, ε-, β-, ζ- and α-Fe2O3 are evaluated and discussed through VESTA theoretical approach. Such comparative crystallographic transformation and representation could be useful information about the arrangement of constituent elements and crystal chemistry for different crystalline Fe2O3 polymorphs. [ABSTRACT FROM AUTHOR]

Modification of the TiO2 photocatalyst material has been carried out through a single N-doping and N-Ni double-doping process. Variations in the concentration of N used were 1%, 2%, and 3% while the concentration of Ni was 1%,3%, and 5%. This synthesis was carried out using the sol gel method, because the sol gel method can produce nano-sized materials with a high level of purity. The purpose of this study was to determine the optical absorption characteristics and crystal structure of TiO2 material after being given a single N and double N-Ni doping. The optical absorption characteristics were analyzed by means of uv-vis spectroscopy. While the crystal structure was observed through XRD testing. Based on the results of the UV Vis test, the optimal band gap value for the 1% N-TiO2 doping variation was 3.04 eV, while the 1% Ni-N-TiO2 doping was 2.06 eV. Based on the results of the UV Vis test, optical absorption results are also obtained on the material where the optical absorption results have shown a wavelength shift at the wavelength of visible light, which is at a wavelength of 400-800 nm. The results of the XRD test showed a decrease in the crystal size of each single-doped N and double-doped N-Ni at a doping variation of 1% which resulted in a crystal size of 30.05 nm for N-doping and for N-Ni doping of 21.05 nm and the resulting crystal structure was anatase. [ABSTRACT FROM AUTHOR]

The manufacture of Ba-ferrite magnets using additives Na2O was to determine the effect of the composition on physical properties, magnetic properties and crystal structure. Composition of the addictive ingredients used is, 1%, 1.5% and 1% Calc. 1.5 Calc additives which are calcined for 1 hour (1000 ˚C) a total mass of 30 grams. The powder was milled by ball mill for 3 hours and then dried using oven after that followed by the calcination process at 1000oC. Then printing pellets using a hydraulic press with a diameter of 18 mm and a thickness of 6 mm. Next the sintering process used vacuum furnace at 1000°C. The results characterization of the porosity decreasing of the sample through the process calcined or without calcination. Result VSM of coercivity 1.1191 kOe of 1% additives. The XRD analysis results showed a single phase in the sample with a calcination process. Whereas in the sample without calcination, 3 phases appeared the BaFe12O19, Na2O and Fe3O4 phases. The results of the calculation of the crystal size obtained a large size difference ratio against samples through calcination. In the SEM test results, there is a cavity width ± 5 µm - 25 µm which has a grain size ± 2.5 µm - 10 µm with various shapes. [ABSTRACT FROM AUTHOR]

Research was to determine the effect of the composition addictive material on physical properties, magnetic properties and crystal structure of Ba-ferrite magnets using additives Na2CO3. The composition of the addictive ingredients used is 0%, 0.5%, 1%, and 1.5% with mass of 30 grams. Sample preparation was used metallurgy method and mixing using a ball mill for 3 hours, then proceed with the drying process using the oven and proceed with pellet printing process with the addition of 5% PVA adhesive. Printing process performed using a hydraulic press machine with a force of 8 tonf held for 1 minute. Furthermore, the sintering process using a vacuum furnace at 1000 C˚ with a holding time of 1 hour. The characterization result of the density measurement increases the density and magnetic flux highest was 205.4 gauss of 1.5% addictive. VSM obtained remanence, coercivity, and one constellation of each value is Mr = 1.2463 kG, Hc = 1.1191 kOe and Ms = 3.1202 kG in the sample with a composition of 1% additive. Result XRD analysis shows 3 phases, namely BaFe12O19, Na2O and Fe3O4 phases. The calculation results. The size of the crystals is obtained by a small size difference ratio, then the additive is not affect crystal size. [ABSTRACT FROM AUTHOR]

The title compound, C16H13FN4O2S, crystallizes in triclinic space group P1 with two molecules in the asymmetric unit. The 2-fluoro phenyl ring at chiral carbon C5 is positioned axially and bisects the pyrimidine ring with a dihedral angle of 83.407 (2)°. The pyrimidine ring adopts a flattened half-chair conformation in each molecule. There is positional disorder in the crystal, which has been overcome crystallographically and the structure is solved unambiguously. The fluorine atom at theortho position of the benzene ring is disordered over two sites in a 0.576 (5):0.424 (5) ratio. In the crystal, the molecular structure is stabilized by intermolecular N—H···N and C—H···O interactions. In addition, weak π···π stacking interactions with a centroid-centroid distance of 3.455 (6) Å is also observed. [ABSTRACT FROM AUTHOR]

In this work, SrTiO3: La thin films with different doping (0%, 2%, 4%,6%, and 8%) were deposited on glass substrates by aerosol-assisted chemical vapor deposition (AACVD) technique at a temperature of (500 °C). The deposited thin films are investigated by XRD, SEM, UV-Visible spectroscopy to study the structural properties of (SrTiO3: La) thin film. The XRD results confirmed the cubic structure with crystalline structure of the samples SrTiO3: La. The optical and electrical properties of SrTiO3: La thin films were investigated. The optical properties include the energy band gap, absorption coefficient and transmittances at wave length range (300-800) nm. The electrical properties include the conductivity, Resistivity, mobility, and Hull coefficient of the thin films SrTiO3: La. [ABSTRACT FROM AUTHOR]

MnBi2Te4 is a magnetic topological insulator which crystallizes in the rhombohedral crystal structure with the space group R3̅m and possesses a weakly coupled Van der Waal type layered crystal structure. This compound has attracted recent interest due to its interesting physical properties, like its topological aspects and quantum anomalous Hall effect. In order to explore these interesting physical properties, a high-quality single crystal of MnBi2Te4 is inevitable. We have attempted the single crystal growth of MnBi2Te4 by flux growth technique. In this manuscript, we discuss the growth difficulties and the successful outcome of the single crystals. The magnetic susceptibility, electrical resistivity, and heat capacity measurements confirm the antiferromagnetic ordering at TN = 25. [ABSTRACT FROM AUTHOR]

Pyrochlore material Gd2Ti2O7 has been synthesized by solid state reaction method. X-ray diffraction (XRD) for structural characterization of the pyrochlore has been performed at temperature 1350°C. Riedvelt analysis of the XRD pattern at 1350°C has been performed. The crystal structure is cubic, space group is Fd-3m (No. 227) and the lattice constant calculated from volume optimization is 10.183 Å. Uv-Vis spectroscopic studies of optical properties at room temperature has been performed for Gd2Ti2O7 and it is found to be 3.68 eV. [ABSTRACT FROM AUTHOR]

Smart photonic crystal structures have attracted great attention in various areas of life. In this paper, a spectrophotometric method for measuring the deformation of a smart flexible photonic crystal protein structure when exposed to external pressure was considered. The sources of uncertainty in this measurement are analyzed. Using the sample of a silk fibroin film with an inverse opal matrix structure, it was shown that the combined standard uncertainty in measuring the deformation of the fibroin structure was less than 10 %. It was revealed that the reproducibility of the formation of an inverse photonic crystal fibroin structure has an insignificant effect on the total uncertainty of the measurement. It was shown that the measurement uncertainty is due to the characteristics of the spectrophotometer. The obtained results indicate the possibility of using such photonic crystal structures in the manufacture of sensor devices in electronics, medicine, and microelectromechanical systems. [ABSTRACT FROM AUTHOR]

A series of 4-nitrochalcone derivatives was designed and docked into the crystal structures of the cyclooxygenase-2 (COX-2) enzyme to calculate the binding affinity of each derivative within the protein active site. We employed the non-selective COX-2 inhibitor ibuprofen and the selective COX-2 inhibitor celecoxib as references to compare the interaction and likely inhibitory impact of the 4-nitrochalcone derivatives. Ibuprofen showed lower affinity values than 3'-COOH-4-nitrochalcone, 3'-CF3-4-nitrochalcone and 3'-NO2-4-nitrochalcone. These derivatives act in the same way as celecoxib at the active site of COX-2. This information could be useful in the development of monosubstituted 4-nitrochalcone derivatives as anti-inflammatory compounds. [ABSTRACT FROM AUTHOR]

Nitryl cyanide is a promising high-energy-density material containing a strong oxidizer (NO2 group) adjacent to an excellent fuel source (CN group). The structure of the nitryl cyanide crystal at high pressure is predicted using density functional theory (DFT) and evolutionary algorithm. Calculated heat of formation of the trimer (NCNO2)*3, 2,4,6-Trinitro-1,3,5-triazine (TNTA), was determined using GAUSSIAN and interpolation of heats of formation of CHNO compounds as 67.622 kcal/mol for gas phase and 48.1 kcal/mol for solid state. The mass density of the solid was calculated using the total molecular volume method and found to be 1.87 g/cc. The similar, but slightly higher mass density of the predicted crystals were calculated using DFT plane waves (1.85 - 1.97 g/cc, depending on the size of the model). The structure of the nitryl cyanide crystal was found using the molecular option of evolutionary code USPEX by packing up to six NCNO2 molecules. The lowest enthalpy symmetry group of the crystal was found to be P212121, with a density of 3.53 g/cc at 50 GPa, and symmetry P21/c with a density of 3.37 g/cc at 20 GPa. Phonon dispersion calculations indicate the dynamical stability of the new structure like the NCNO2 trimers connected with covalent C-N bonds between the molecules. [ABSTRACT FROM AUTHOR]

In this effort the fine synthesized zinc oxide (ZnO) nano particles of range 30 to70 nano meters having an amount 4.0 gpl were erratically dispersed into an alkaline electroless Ni-P matrix and were deposited on AISI1040 grade mild steel material. The entire deposition time was chosen 1.5 hr and the electroless Ni-P-ZnO nanocomposite depositions thicknesses were found in range between 9 to 12 micron meters. The (SEM) scanning electron microscope collective with (EDAX) energy dispersive spectroscopy along with (XRD) X-ray diffraction technologies were used to analyze the morphology, elemental composition and phase structures of these Ni-P-ZnO nanocomposite depositions. The outcomes of these instrumental studies elucidated that electroless Ni-P matrix deposited on MS surface contains brawny ZnO nano particles as white globules. The as-deposited depositions revealed mostly amorphous configurations and while for heated depositions 200oC to 400oC in steps of 200oC in Argon atmosphere the coatings malformed from amorphous to crystalline structure. The SEM micrographs of as-deposited Ni-P-ZnO depositions and heated at 200oC are analogous types. [ABSTRACT FROM AUTHOR]

In current work, synthesized zinc oxide nanoparticles (3 gpl, range 30 to 70 nm) were discreted erratically in electroless Ni-P matrix for deposition of Ni-P-ZnO nanocomposite coatings on mild steel substrate (grade AISI1040). The total coating time was set for 1.5 hours and thickness of the coatings was calculated and it was set up in range of 12 to 19 micrometer. The SEM/EDAX/XRD methods were used to scrutinize the morphology, fundamental composition and phase structures of the coatings. The outcome of these instrumental studies reveals blossoming intense inclusion of ZnO nanoparticles into Ni-P matrix as white globules. The as-deposited coatings revealed mostly nebulous structure and while for heated coatings (200oC to 600oC in steps of 200oC in argon 99 % for 1 hour) it transformed from nebulous to crystalline structure. Further the well developed Ni-P/Ni-P-ZnO coatings were also investigated for corrosion resistance in peroxide solutions with and without chloride by immersion and electrochemical corrosion test methods. The results of the corrosion tests on well developed Ni-P/Ni-P-ZnO coatings into peroxide solutions revealed that inclusion of ZnO nanoparticles into Ni-P matrix influences the corrosion resistance upto a great extent. The phase alteration from nebulous to crystalline at 400°C of Ni-P-ZnO nanocomposite coatings further get enhanced corrosion resistance and it can be put in following increased order as: Ni-P-ZnO (as-coated)>Ni-P-ZnO (heated at 400oC)>Ni-P-ZnO (heated at 200oC)>Ni-P-ZnO (heated at 600oC)>Ni-P (as-coated)>MS. [ABSTRACT FROM AUTHOR]

A novel semi organic NLO crystal sodium boro succinate (NaBS) has been synthesized by solution growth method. NaBS single crystal has been grown by slow evaporation technique of the ratio 1:1 ethanol and water solvent. The single crystal structure of NaBS has been determined by X-Ray diffraction. The compound crystallizes in the Monoclinic space group P21/n with a = 7.7421(2) Å, b = 14.9136(3) Å, c = 12.6480(3) Å and β = 96. 1644 (3) [ABSTRACT FROM AUTHOR]

The development of opto-electronic technology and laser science relies largely on the key materials called Nonlinear Optical (NLO) crystal. It is found that the organometallic bulk crystal have large second order nonlinear optical properties. An aqueous solution has been slowly evaporated to obtain a novel NLO single crystal of Magnesium Phthalate Thioacetamide (MNPT). The grown MNPT crystal were characterized by different techniques. Crystal structure of single crystalwas found to be monoclinic from XRD studies. The functional groups present in the grown crystal was identified using FTIR analysis. The MNPT crystal exhibited transmissionalong the UV region with a value of 248nm as lower cut-off wavelength. Kurtz Perry method used to verify the NLO property of the grown crystal resulted in NLO efficiency 0.90 times greater than that of KDP. [ABSTRACT FROM AUTHOR]

Crystal Polymorphism is one of the most fascinating phenomena and has been studied for many decades. Polymorphs have distinct crystal structures, which means they have different physical properties; hence each polymorph can be considered as a distinct material. Some of these properties include solubility, dissolution rate, melting point, color, thermal stability etc. Many of the consumable products including drugs, minerals, agrochemicals, foodstuff, paint, explosives etc. which contain active crystalline component can be affected by polymorphism. Thus, the control and deliverability of the desired polymorphic form is of prime importance. From an academic's standpoint, polymorphism offers the possibility to investigate various intermolecular interactions that determine a specific polymorphic outcome. The topic also becomes important as every new polymorph discovered is a novel material and can be granted patent protection. Although many studies have been done on polymorphism, new insights into this phenomenon are constantly being unraveled, thus opening up new areas for polymorphism research. In this brief review, some crystal polymorphism applications with practical implications and future problems in polymorph selection are discussed. [ABSTRACT FROM AUTHOR]