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The present work reports the effects of 120 MeV Au9+ on structural and electronic properties of polycrystalline SnO2 films of about 170 nm thickness prepared by spin-coating. 119Sn Mössbauer measurements are used to probe the electronic properties. The observed isomer-shift values clearly indicate Sn4+ for the pristine sample and its progressive reduction to Sn2+ and eventually to the metallic Sn state at higher fluence values. These observations are corroborated by x-ray diffraction, Raman, and x-ray photo-electron spectroscopy measurements. The x-ray diffraction measurements indicate the complete amorphization of the tin oxide phase, while the recrystallization of the metallic Sn phase with irradiation. The optical bandgap is observed to vary with ion beam irradiation. The observations indicate the possibility of tuning the electronic configuration of Sn in tin oxide thin films with swift heavy ion beam irradiation, and the results are explained in terms of the thermal-spike model of swift heavy ion irradiation. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) Sn-based perovskites exhibit significant potential in diverse optoelectronic applications, such as on-chip lasers and photodetectors. Yet, the underlying mechanism behind the frequently observed dual-peak emission in 2D Sn-based perovskites remains a subject of intense debate, and there is a lack of research on the carrier dynamics in these materials. In this study, we investigate these issues in a representative 2D Sn-based perovskite, namely, PEA2SnI4, through temperature-, excitation intensity-, angle-, and time-dependent photoluminescence studies. The results indicate that the high- and low-energy peaks originate from in-face and out-of-face dipole transitions, respectively. In addition, we observe an anomalous increase in the non-radiative recombination rate as temperature decreases. After ruling out enhanced electron–phonon coupling and Auger recombination as potential causes of the anomalous carrier dynamics, we propose that the significantly increased exciton binding energy (Eb) plays a decisive role. The increased Eb arises from enhanced electronic localization, a consequence of weakened lattice distortion at low temperatures, as confirmed by first-principles calculations and temperature-dependent x-ray diffraction measurements. These findings offer valuable insights into the electronic processes in the unique 2D Sn-based perovskites. [ABSTRACT FROM AUTHOR]

For photoelectrochemical water splitting, tungsten trioxide (WO3) films with a monoclinic structure were synthesized on fluorine-doped tin oxide coated glass substrates with a vacuum evaporation method. To control the WO3 film thickness from 0.42 to 5.6 μm, the crystal orientation was intergraded from the (200) crystal plane to the (002) one. In x-ray diffraction measurements, the intensity ratio of the (002) crystal plane to the (200) one was defined as rp. In the WO3 photoelectrode with higher (002)-preferred orientation, the photocurrent continued to flow even when the incident light against the photoelectrode was completely blocked after the irradiation for 60 s. This suggests that hydrogen continues to be produced owing to the electrons charged by the formation of a hydrogen tungsten bronze (HxWO3) phase. After 72 s, the photocurrent density of the WO3 photoelectrode with rp = 42 became one-tenth of the value before the incident light was blocked. This charge release time was remarkably long compared to those of the WO3 photoelectrodes with (200)-preferred orientation and non-orientation. Therefore, it was considered that the hydrogen ion diffusion through the defects in the WO3 crystals tends to occur in the [002] crystal direction. However, the improvement in the (002)-preferred orientation can facilitate the structural change from the WO3 phase to the HxWO3 one for the entire film. [ABSTRACT FROM AUTHOR]

The functional properties of piezoelectric ceramic materials, such as barium titanate, are highly dependent on grain size. Lead-free polycrystalline Ba0.85Ca0.15Zr0.1Ti0.9O3 (BCZT) samples were prepared with a combination of the hydrothermal method and spark plasma sintering to achieve grain sizes from 100 nm to 10 μm by varying the maximum sintering temperature. In this range, a transition from a nearly linear dielectric to a ferroelectric response can be seen in macroscopic electromechanical measurements, demonstrating the importance of grain size on functional properties in BCZT. Furthermore, in situ electric field-dependent synchrotron x-ray diffraction measurements were performed to quantify the intrinsic and extrinsic strain contributions and their variations with grain size. At lower grain sizes, the data revealed a significant loss of extrinsic contributions in the piezoelectric behavior, limiting the response to intrinsic contribution associated with lattice strain. For BCZT, a critical grain size between approximately 0.08 and 0.18 μm is proposed, below which no piezoelectric response was observed. [ABSTRACT FROM AUTHOR]

This study explores the growth and structural characteristics of N d 2 O 3 layers on virtual germanium-rich SiGe substrates on Si(111). We focus on the emergence of the hexagonal phase depending on the stoichiometry of the virtual substrate. X-ray diffraction measurements reveal a hexagonal phase when N d 2 O 3 is grown directly on Si(111), while growth on Ge leads to a cubic oxide structure. On SiGe layers, the growth of the oxide results in a mixed phase containing hexagonal and cubic regions, regardless of the Ge content. The cubic structure grown on virtual Ge substrates exhibits strong tensile strain, while layers grown on SiGe layers show no strain. In situ growth control via electron diffraction shows a dependence of the oxide structure of the surface reconstruction of the virtual substrate. Growth on a 7 × 7 reconstruction leads to hexagonal parts on Si-based substrates, while growth on c (2 × 8) results in cubic oxide growth on Ge. Furthermore, oxide layers grown on virtual SiGe substrates form an interfacial silicate layer. The thickness of the interfacial layer is influenced by the Si content and the structure of the oxide layer enabling oxygen diffusion pathways. [ABSTRACT FROM AUTHOR]

Controlled thinning of wide bandgap semiconductors by chemo-mechanical polishing (CMP) and/or reactive ion etching (RIE) has been one of the versatile methods for various optoelectronic applications. The influences of CMP and subsequent wet chemical etching, as well as independent RIE, on the room-temperature photoluminescence lifetime for the near-band-edge emission [ τ PL NBE (RT) ] of O-polarity c-plane ZnO single crystals were examined by using time-resolved photoluminescence measurements. τ PL NBE (RT) decreased from a nanosecond range to a few picoseconds (ps) by a conventional CMP, indicating a generation of high-concentration midgap recombination centers, such as nonradiative recombination centers and deep radiative recombination centers. τ PL NBE (RT) was progressively regained up to 600 ps by a subsequent etching using HCl aqueous solution. However, the recovery saturated at the etching depth of about 200 nm and τ PL NBE (RT) was not restored even after etching by 350 nm. The results indicate the introduction of certain structural deformations during the CMP. Because x-ray diffraction measurement revealed the presence of incoherent surface domains right after the CMP and the HCl etching gave rise to inhomogeneously etched canyons, nonradiative recombination centers, such as dislocations and vacancy clusters, are likely generated by mechanical shear stresses. τ PL NBE (RT) also decreased by the RIE. However, the degradation was less significant than the case for the CMP, because RIE scarcely gives mechanical stresses. Interestingly, τ PL NBE (RT) for the samples etched under higher plasma power was longer than the lower power cases. From the results of x-ray photoelectron spectroscopy measurements, unintentionally deposited oxide films containing Si are proposed to act as an attenuating layer for the introduction of nonradiative recombination centers. [ABSTRACT FROM AUTHOR]

Area detectors have been widely used in X-ray diffraction (XRD) to improve the acquisition speed and data quality. Here, an accurate, high efficiency, low distortion approach with a large angle range for collecting powder X-ray diffraction data is developed which is carried out by rotating a small area detector on the detector arm of the diffractometer. A series of collected images are spliced and converted into one 1D XRD pattern. The calculation of the 2θ value and intensity corresponding to every pixel are shown in detail. The calibration of the detector and experimental geometry was carried out. Finally, the reliability of this method has been demonstrated by the X-ray diffraction measurements of a standard LaB6 powder and Rietveld refinement results. [ABSTRACT FROM AUTHOR]

MAX phases, ternary transition metal carbides and nitrides, represent one of the largest families of layered materials. They also serve as precursors to MXenes, two‐dimensional (2D) carbides and nitrides. The possibility of oxygen substitution in the carbon sublattice, forming oxycarbide MAX phases and MXenes, was recently reported using secondary ion mass spectrometry. However, while the effect of oxygen substitution on the properties of MXenes was investigated, little is known about its effect on the properties of MAX phases. Here, we explore the influence of process parameters (e.g., particle size, synthesis temperature, annealing time, etc.) and oxygen presence in the lattice on the oxidation resistance of Ti3AlC2 MAX phase powders. We show that X‐ray diffraction measurements can identify oxygen substitution and assist in selecting MAX precursors to synthesize stable and highly conductive MXenes. Eliminating the substitutional oxygen from the MAX phase lattice increases the onset of oxidation by 400°C, from approximately 490 to 890°C. Finally, we discuss the impact of oxygen substitution in the MAX phases on the synthesis of MXenes and their resulting properties. [ABSTRACT FROM AUTHOR]

Neutron and x‐ray diffraction measurements have been performed on CaO–MgO–Al2O3–SiO2 (CMAS) glasses doped with NiO–FeXO at room temperature, along with x‐ray measurements on aerodynamically levitated liquids at ≥2000 K. The disordered structures have been modeled using empirical potential structure refinement to investigate the relation between the aluminosilicate network and the modifying cations. The SiO4 and AlO4 tetrahedra are found to have wider Si–O and Al–O bond distance distributions in the glass, and the first Ca–On coordination shell is highly distorted, redistributing different populations of long and short bonds between the liquid and the glass. The addition of Fe and Ni at low aluminosilicate content increases the number of free oxygens not bonded to AlO4 or SiO4. Mg–O and Fe–O are both found to be predominantly fourfold and fivefold in the liquid and glassy states. Despite these low coordination numbers, their bond angle distributions indicate that they are predominantly in nontetrahedral‐type geometries, with ferrous and ferric iron possessing similar coordination environments. The Ca–O and Mg–O average coordination numbers and enthalpies of solution are consistent with their higher reactivity within relatively acidic aluminosilicate melts. [ABSTRACT FROM AUTHOR]

Using a melt quenching procedure, bario-borate sodium glasses with varying concentrations of manganese ions (60B2O3-20NaF-(20-x)BaO-XMnO, where X = 0 (Mn-0.0) − 0.5 (Mn-0.5%mol%) were created. The impact of manganese ions on the structural, physical, radiation shielding, and dielectric properties of the Mn-X samples was examined. X-ray diffraction measurements confirmed that Mn-X samples were in an amorphous state. The measured density (ρ) slightly decreased upon the addition of MnO. In the low-frequency interval, the dielectric constant (ε′) declined significantly as the frequency increased. As the MnO content rose to 0.2 mol%, the ε′ value was clearly decreased, but, at higher concentrations, it increased. The glass specimen that had been modified by 0.2 MnO had the lowest dielectric constant, making it a suitable option for packing materials. The tan δ of the examined glasses displayed relaxation peaks. The ability of the prepared glasses as γ-ray shields was investigated using Phy-X/PSD software. The linear attenuation coefficient (LAC) of the proposed Mn-X glasses followed the order: Mn-0.0LAC > Mn-0.1LAC > Mn-0.2LAC > Mn-0.3LAC > Mn-0.4LAC > Mn-0.5LAC. The observed LAC trend can be explained by the glasses being less dense as the MnO component rises. The half-value layer (HVL) followed the trend: Mn-0.0HVL < Mn-0.1HVL < Mn-0.2HVL < Mn-0.3HVL < Mn-0.4HVL < Mn-0.5HVL. The tenth-value layer (TVL) has the same trend as the HVL. The effective atomic number (Zeff) and effective electron density (Neff) for all the proposed Mn-X glasses have the same trend. The Mn-0.0 glasses are located at the mid-point or at a suitable point among the commercial concrete materials as γ-ray shields. [ABSTRACT FROM AUTHOR]

This study examines the effects of varying calcination temperatures on the properties of Ni0.4Cu0.4Cd0.2Fe2O4 spinel ferrites. As confirmed by X-ray diffraction measurements, the compound calcined at 950°C exhibits a larger average crystallite size and lattice constant than the sample calcined at 850°C. The electrical conductivity study demonstrated semiconductor behavior for both samples, following the non-overlapping small polaron tunneling (NSPT) model for conduction. The samples showed high electrical resistivity and decreased activation energy (Ea) from 0.33 eV (at 850°C) to 0.31 eV (at 950°C), suggesting that they could be used in microwave absorption devices. The optical measurements reveal that the samples present direct optical transitions with an estimated optical bandgap energy (Eg) of 2.61 eV at 850°C and 2.39 eV at 950°C. Analyzing the refractive index change provided the Cauchy parameters, while the Wemple–DiDomenico relationship provided the dispersion energy parameters. Other optical characteristics, like the extinction coefficient, penetration depth, dielectric constants, and optical conductivity, were also thoroughly examined. These optical characteristics offered insightful information about the synthesized samples' possible optoelectronic uses. [ABSTRACT FROM AUTHOR]

Niclosamide is a well-established anthelmintic drug included in the WHO's essential list of medicines. Recently, it has been repurposed for the treatment of COVID-19. This article delves into the solvate formation of niclosamide. The anhydrous forms of niclosamide (polymorphs I and II) seem to have an adequate ratio of donor to acceptor groups and these are well utilized for hydrogen bonding with a high crystal packing index (>70%). Nevertheless, niclosamide has been shown to incorporate solvent molecules into its crystal structure. So far, two hydrate polymorphs and five solvates have been reported in the literature with their crystal structures. We noticed that niclosamide has a high tendency for solvates/hydrates over anhydrous forms in our crystallization attempts and this has prompted us to investigate the solvate formation more in detail to find out possible reasons/driving forces for it. We have observed six new solvates of niclosamide, of which two are polymorphic forms of niclosamide with N,N-dimethylacetamide (1 : 1 and 2 : 2), two are variable stoichiometry solvates with dioxan (1 : 0.5 and 2 : 1.5) and two are 1 : 1 solvates with dimethylsulfoxide and dimethylformamide solvents. Single crystal and powder X-ray diffraction measurements were carried out for deeper structural insights on how solvent molecules are accommodated in the crystals. Thermal and computational studies were carried out and correlated with the structural details to understand the influence of solvents on the crystal stability and desolvation process. Solvent molecules have played an important role in altering the hydrogen bonding pattern of niclosamide and overall molecular arrangements inside the crystal. The strength of the hydrogen bonding is found to be the key factor that is responsible for solvate formation in niclosamide. Both anhydrous forms and solvates are sustained by O–H⋯O hydrogen bonding, but the bonding is relatively stronger in solvates. As a result, niclosamide shows a higher preference for solvates over anhydrous forms despite the latter having a better packing coefficient. These results may find their applications in crystal engineering for better understanding of pharmaceutical hydrates or solvates. [ABSTRACT FROM AUTHOR]

A new Mannich base (2-(4-(2-hydroxy-3-methoxy-5-methylbenzyl)-piperazin-1-yl)methyl)-6-methoxy-4-ethylphenol (H2L) and its tetranuclear NiII complex [Ni4L2(μ1,1-Cl)2(H2O)4]Cl2 (compound 1) are characterised using single-crystal X-ray diffraction measurements. Compound 1 contains four different NiII centres in a rhombus-like structure. Two Ni atoms (Ni1 and Ni2) have a NiN2O4 coordination sphere, while the other two (Ni3 and Ni4) have a NiO4Cl2 coordination environment and Ni–Cl–Ni bridges connect them. Ni1 and Ni2 are linked to Ni3 and Ni4 by phenoxide bridges. Variable temperature magnetic susceptibility measurements of 1 indicate the presence of alternating antiferromagnetic coupling (J1 = −6.6(1) cm−1) through the phenoxide bridge along the sides of the rhombus and ferromagnetic coupling (J2 = 8.4(1) cm−1) through the double Cl bridge along the short diagonal of the rhombus with a zero-field splitting of ‖D‖ = 2.7(1) cm−1. Compound 1 shows oxidase (catecholase-like and phenoxazinone synthase-like) activity. The oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC) gives 3,5-di-tert-butylquinone (3,5-DTBQ) and H2O2 and the oxidation of o-aminophenol (OAP) produces 2-aminophenoxazin-3-one (APX) and H2O with turnover numbers of 28.32 and 17.52 h−1, respectively, under aerobic conditions. A mechanism for the oxidase activity catalysed by compound 1 is proposed in line with ESI-mass spectrometry, EPR spectroscopy, and electrochemical data. The reaction involves the cleavage of the tetranuclear Ni4-core to form a mononuclear NiII complex in the presence of the substrate (3,5-DTBC/OAP). This NiII complex is reduced to NiI with the concomitant oxidation of the substrate (3,5-DTBQ/APX). Formation of a radical intermediate is confirmed using EPR. In the catecholase-like activity, O2 is reduced to H2O2 while in the phenoxazinone synthase-like activity O2 produces H2O. Compound 1 participated in oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in a strongly basic medium with an onset potential of 418 mV and a Tafel slope of 121 mV dec−1 for OER and an onset potential of 477 mV and Tafel slope of 146 mV dec−1 for HER. [ABSTRACT FROM AUTHOR]

The gasochromic properties of WO 3 thin films deposited by electron beam evaporation were investigated, focusing on their structural, morphology and optical changes caused by heat treatment. Moreover, the influence of the thickness and type of catalyst on the gasochromic properties of WO 3 was examined. X-ray diffraction measurements revealed that WO 3 thin films annealed up to 473 K remained amorphous, whereas annealing at 673 K and above, initiated crystallization into a monoclinic structure. Gasochromic behaviour was observed in response to hydrogen exposure, with the most significant changes occurring in films annealed at 673 K with a thin adlayer of palladium catalyst. A gasochromic response of 1.84 was achieved for H 2 concentration as low as 25 ppm. The process of gasochromic colouration was correlated with the changes of free charge carrier concentration calculated based on Drude free electron theory. XPS analysis confirms WO 3 reduction under hydrogen exposure, validating proposed colouration mechanisms. These comprehensive findings offer insights into optimizing gasochromic thin films for various sensing applications. [Display omitted] • Thermal treatment at 673 K enhanced a gasochromic response of WO 3. • Type and thickness of catalyst influenced on gasochromic response of WO 3. • Very high gasochromic response of 1.84 for WO 3 was obtained for 25 ppm of H 2. • Free charge carrier concentration in WO 3 films increased after exposure to H 2. • XPS revealed that tungsten oxidation state decreased upon exposure to H 2. [ABSTRACT FROM AUTHOR]

A low-temperature melt blending method was adopted to prepare ternary blends of poly(L-lactide) (PLLA), poly(butylene carbonate) (PBC), and poly(D-lactide) (PDLA), aiming to obtain fully biodegradable blends with well-balanced properties. The in situ formation of stereocomplex polylactide (SC-PLA) crystals was confirmed by torque changes, differential scanning calorimetry results, and wide-angle X-ray diffraction measurements. At a PDLA concentration of 5 mass%, SC-PLA crystals formed a percolating network structure, and the rheological behavior of the blend melts transformed from liquid-like to solid-like. The viscosity ratio between PLLA and PBC melts increased due to the presence of SC-PLA crystals, resulting in an enlargement of the PBC domain size. SC-PLA crystals exhibited an excellent nucleation effect, significantly accelerating the crystallization rate of PLLA. Compared to neat PLLA with elongation at break of 5.2%, PLLA/PBC/PDLA ternary blends containing 2 mass% PDLA with elongation at break of 247.2% presented excellent toughness. This work provided a facile method to prepare PLLA-based material with outstanding crystallization ability and tailored rheological behavior as well as mechanical properties, which had the potential to replace conventional plastic products. [ABSTRACT FROM AUTHOR]

La substituted M-type Barium hexaferrite, Ba(1−x)La(x)Fe12O19, (x = 0.25 and 0.30) were synthesized using ball milling followed by heat treatment at 1150˚C and 1300˚C and the influence of sintering temperature as well as La doping were presented. X-ray diffraction, FESEM, dielectric spectroscopy, and ferroelectric measurements were performed to study the structural, morphological, dielectric, and ferroelectric properties of the prepared samples. Rietveld refinement on the X-ray diffraction measurement reveals the formation of a phase magnetoplumbite structure of barium hexaferrite only for the samples sintered at 1300˚C. The secondary phase, along with the major magnetoplumbite structure, was observed for the sample sintered at 1150˚C. Hexagonal plate-like grains of different sizes were observed, and samples sintered at 1300˚C showed large-size grains. Porosity was observed to decrease with La doping. Impedance spectroscopy reveals that Maxwell-Wagner-type polarisation occurs with the relaxation of mobile charges having long-range hopping. However, the ferroelectric property was suppressed for samples sintered at 1300˚C. [ABSTRACT FROM AUTHOR]

La substituted M-type Barium hexaferrite, Ba(1−x)La(x)Fe12O19, (x = 0.25 and 0.30) were synthesized using ball milling followed by heat treatment at 1150˚C and 1300˚C and the influence of sintering temperature as well as La doping were presented. X-ray diffraction, FESEM, dielectric spectroscopy, and ferroelectric measurements were performed to study the structural, morphological, dielectric, and ferroelectric properties of the prepared samples. Rietveld refinement on the X-ray diffraction measurement reveals the formation of a phase magnetoplumbite structure of barium hexaferrite only for the samples sintered at 1300˚C. The secondary phase, along with the major magnetoplumbite structure, was observed for the sample sintered at 1150˚C. Hexagonal plate-like grains of different sizes were observed, and samples sintered at 1300˚C showed large-size grains. Porosity was observed to decrease with La doping. Impedance spectroscopy reveals that Maxwell-Wagner-type polarisation occurs with the relaxation of mobile charges having long-range hopping. However, the ferroelectric property was suppressed for samples sintered at 1300˚C. [ABSTRACT FROM AUTHOR]

A highly transparent Tb1−xTmxVO4 (TTV) single crystal with a size of Ø 30 × 35mm3 has been successfully grown employing the Czochralski method. X-ray powder diffraction measurement was carried out, confirming that TTV crystallizes in the tetragonal system. The full width at half maximum of the rocking curve for the TTV crystal is 14 arcsec, revealing that TTV has excellent crystallinity. The TTV crystal exhibits high transparency over a wide wavelength range. The measured Verdet constants of the TTV crystal at 532, 633, and 1064 nm are 282, 214, and 139 rad m−1 T−1, respectively, which are remarkably larger than those of the commercially available TGG crystal. The extinction ratio of TTV at 1064 nm reaches 43 dB, which exceeds the largest value of TGG. The laser-induced damage threshold and thermal conductivity of TTV have also been studied to assess its practical application in high-power laser system. Above presented results demonstrate that TTV has high potential as a magneto-optical material in the VIS–NIR region. [ABSTRACT FROM AUTHOR]

The syntheses, structures, luminescence and magnetic properties of a new series of Ln(III) complexes of the formula [Ln(L)(H2O)2(DMF)2][Ln(L)2] (in which H2L is N,N′-ethylaminebis[1-phenyl-3-methyl-4-formylimino-2-pyrazoline-5-one]; Ln(III) – Gd (1), Tb (2), or Dy (3) ions). The crystal structures were determined by single-crystal X-ray diffraction measurements for all the above-mentioned complexes. The crystals of these compounds consist of cationic [Ln(L)(H2O)2(DMF)2]+ and anionic [Ln(L)2] moieties which form a 3D supramolecular architecture by the H-bonds and electrostatic forces. Luminescence emission in the visible range was observed for Tb(III) and Dy(III) compounds upon ligand sensitization, with moderate quantum yields of 3.2% for the Dy complex and 24.2% for the Tb analogue. Moreover the Tb(III) complex demonstrates triboluminescence activity. The dynamic magnetization studies revealed that 1 and 2 demonstrate field-induced magnetic relaxation with effective energy barriers, ΔE‖kB = 24 K (for 1) and 85 K (for 2), while the Dy complex 3 exhibits slow relaxation of magnetization in zero field with an activation energy of 256 K. [ABSTRACT FROM AUTHOR]

Sn3P8N16 combines the structural versatility of nitridophosphates and Sn within one compound. It was synthesized as dark gray powder in a high‐pressure high‐temperature reaction at 800 °C and 6 GPa from Sn3N4 and P3N5. The crystal structure was elucidated from single‐crystal diffraction data (space group C2/m (no. 12), a=12.9664(4), b=10.7886(4), c=4.8238(2) Å, β=109.624(1)°) and shows a 3D‐network of PN4 tetrahedra, incorporating Sn in oxidation states +II and +IV. The Sn cations are located within eight‐membered rings of vertex‐sharing PN4 tetrahedra, stacked along the [001] direction. A combination of solid‐state nuclear magnetic resonance spectroscopy, 119Sn Mössbauer spectroscopy and density functional theory calculations was used to confirm the mixed oxidation of Sn. Temperature‐dependent powder X‐ray diffraction measurements reveal a low thermal expansion of 3.6 ppm/K up to 750 °C, beyond which Sn3P8N16 starts to decompose. [ABSTRACT FROM AUTHOR]

Sn3P8N16 combines the structural versatility of nitridophosphates and Sn within one compound. It was synthesized as dark gray powder in a high‐pressure high‐temperature reaction at 800 °C and 6 GPa from Sn3N4 and P3N5. The crystal structure was elucidated from single‐crystal diffraction data (space group C2/m (no. 12), a=12.9664(4), b=10.7886(4), c=4.8238(2) Å, β=109.624(1)°) and shows a 3D‐network of PN4 tetrahedra, incorporating Sn in oxidation states +II and +IV. The Sn cations are located within eight‐membered rings of vertex‐sharing PN4 tetrahedra, stacked along the [001] direction. A combination of solid‐state nuclear magnetic resonance spectroscopy, 119Sn Mössbauer spectroscopy and density functional theory calculations was used to confirm the mixed oxidation of Sn. Temperature‐dependent powder X‐ray diffraction measurements reveal a low thermal expansion of 3.6 ppm/K up to 750 °C, beyond which Sn3P8N16 starts to decompose. [ABSTRACT FROM AUTHOR]

In this work, the effect of ion nitriding on the properties of high carbon chromium bearing steel containing rare earth (RE) elements was studied by micro-Vickers hardness, tensile test, and Charpy impact measurement. The original microstructure of the bearing steel was analyzed by electron backscatter diffraction measurement and x-ray diffraction analysis. The results implied that ion nitriding enhanced the hardness and strength of the bearing steel containing RE elements but decreased its impact toughness. The nitrided layer composed of Fe3N and Fe4N exhibited brittle cleavage fracture characteristics during the fracture process. [ABSTRACT FROM AUTHOR]

The AFm phase found in hydrated Portland cements refers to a family of calcium aluminate phases. Their layer structure is derived from that of portlandite (calcium hydroxide (Ca(OH)2)), but with one third of the Ca2+ ions replaced by a trivalent ion, nominally Al3+ or Fe3+. The resulting charge imbalance gives the layers a positive charge, which is compensated by intercalated anions; the remaining interlayer space is filled with water (H2O). Hydrated cements will contain mixtures of AFm phases and their solid solutions. Portland cement is often modified by addition of soluble nitrate or nitrite salts to protect embedded steel or to shorten the setting time. These nitrate and nitrite ions are capable of entering and occupying AFm anion sites, hence impacting overall phase balances between cement hydrates. In this study AFm phases and solid solution formations were investigated between AFm phases containing SO42−, CO32−, OH−, Cl− and NO2− NO3− ions. Samples were synthesised and subsequently characterised using X-ray diffraction and through the measurement of aqueous solution compositions after 180 days of equilibration in water. [ABSTRACT FROM AUTHOR]

We explore the effect of crystallographic anisotropy on the optical properties of high-quality β-Ga2O3 thin films by conducting experimental measurements and theoretical simulations. High resolution x-ray diffraction measurements confirm the high-quality and the single crystalline quality, ruling out the effect of defects for all films. Raman spectra reveal the presence of anisotropy, as evident from a stronger B g (2) mode related to GaIO4 chain libration in (100) orientation. Conversely, a stronger A g (10) mode corresponding to tetrahedral bonds is evident in the (010) orientation, while it is suppressed in the (100) orientation. Low-temperature photoluminescence spectra indicate the presence of intrinsic impurity-related emissions in the ultraviolet and blue regions for all films. An anisotropic bandgap is observed, wherein the lowest bandgap value is related to the (010) oriented sample. Spectroscopic ellipsometry measurements confirm different refractive indices and extinction coefficient values depending on crystallographic orientation, which are in good agreement with the theoretical values obtained by density functional theory, confirming the anisotropic characteristics. The theoretical calculations of charge density show that the strength of covalent bonding depends on the β-Ga2O3 orientation, while experimental findings demonstrate that as the covalent bonding character increases, the film bandgap and the refractive index decrease. The anisotropy of β-Ga2O3 with respect to the crystal orientation leads to variations in the extinction coefficient, refractive index, and bandgap energy. [ABSTRACT FROM AUTHOR]

X-ray diffraction measurements of equiatomic B2-ordered FeV were performed in a diamond-anvil cell at room temperature at several pressure points up to 80 GPa that showed the cubic phase to be stable with no indication of structural phase transitions. Density functional theory at 0 K predicts Fermi surface nesting, an electronic topological transition, and a phonon dynamical instability within the experimentally investigated pressure range. Nevertheless, the instability is absent in phonon dispersion curves extracted from ab initio molecular dynamics simulations below the critical volume at temperatures as low as 10 K, indicating that thermal atomic displacements can frustrate the phase transition by renormalizing the phonon dispersion curves. Ferrimagnetism is critical for the stability of the cubic phase at low temperature, but thermal atomic displacements are enough to support the structure at and above the Néel temperature. [ABSTRACT FROM AUTHOR]

The 6th member of the Triassic Yanchang Formation, hereafter referred to as Chang 6 reservoir, in the Wuqi area of the Ordos Basin presents formidable obstacles for efficient tight oil development. This reservoir is known for its tight lithology, strong heterogeneity, inadequate oil saturation, and abnormally low reservoir pressure, which collectively contribute to the highly differentiated mobility of tight oil within the formation. To overcome these challenges, a comprehensive understanding of the factors influencing oil mobility is essential. This study investigates the occurrence characteristics of movable fluids in different diagenetic facies and the corresponding influential factors by employing various microscopic experiments, including high-pressure mercury intrusion, constant-rate mercury intrusion, nuclear magnetic resonance test, scanning electron microscopy, pore-casted thin section analysis, and X-ray diffraction measurement. There is a weaker correlation between the pore-throat radius ratio and the movable fluid saturation in reservoirs of various diagenetic facies (R2 = 0.6104), whereas there is a stronger correlation between movable fluid saturation and throat radius (R2 = 0.9415). Among the seven types of diagenetic facies, chlorite membrane cementation-intergranular pore facies (Facies I) and chlorite and illite membrane cementation-intergranular pore facies (Facies II) have the best-developed throats and the highest coordination number. Illite cementation-intergranular pore facies (Facies III) and illite and chlorite membrane cementation-dissolution facies (Facies IV) demonstrate smaller pore-throat radii and moderate to poor reservoir connectivity. The other three facies, namely illite cementation-dissolution facies (Facies V), illite cementation facies (Facies VI), and carbonate tight cementation facies (Facies VII) exhibit underdeveloped pore structures and lower recovery rates. Pore-throat radius emerges as the principal factor influencing reservoir permeability and storage capacity. The distribution of favorable diagenetic facies is influenced by depositional environments, diagenetic processes, and microscopic pore-throat characteristics. This study significantly enhances our understanding of the differential occurrence characteristics of fluids in different diagenetic facies in the Chang 6 reservoir, providing valuable insights for future exploration and production endeavors aimed at optimizing oil recovery in tight sandstone reservoirs. [ABSTRACT FROM AUTHOR]

TiZrNbMo coatings have been deposited using the direct current pulsed magnetron sputtering method in an argon atmosphere. The synthesis processes have been conducted under various process parameters. The structure (chemical and phase composition) and mechanical properties of the obtained multicomponent coatings are investigated as a function of plasma modulation frequency (10 Hz and 1000 Hz) and substrate bias (0 to −150 V). It is the case that an increase in the substrate bias decreases the deposition rate and alters the coating's chemical composition. The latter leads to a Ti concentration decrease and a simultaneous increase in Mo and Nb concentrations in the final coating material. X-ray diffraction measurements indicate a single-phase BCC structure, with grain size decreasing as substrate bias increases. This ultimately forms an amorphous–nanocrystalline structure at −150 V. The mechanical properties of the multicomponent TiZrNbMo coatings have been determined using the nanoindentation method. The maximum values of hardness (13.45 GPa) and elastic modulus (188.6 GPa) are achieved at a substrate bias of −150 V. We also show that the minimum elastic modulus (41.8 GPa) is achieved at an intermediate substrate bias of −100 V. [ABSTRACT FROM AUTHOR]

Magnesium alloys are some of the most convenient biodegradable materials for bone fracture treatment due to their tailorable degradation rate, biocompatibility, and mechanical properties resembling those of bone. Despite the fact that magnesium-based implants and ZX00 (Mg-0.45Zn-0.45Ca in wt.%), in particular, have been shown to have suitable degradation rates and good osseointegration, knowledge gaps remain in our understanding of the impact of their degradation properties on the bone's ultrastructure. Bone is a hierarchically structured material, where not only the microstructure but also the ultrastructure are important as properties like the local mechanical response are determined by it. This study presents the first comparative analysis of bone ultrastructure parameters with high spatial resolution around ZX00 and Ti implants after 6, 12, and 24 weeks of healing. The mineralization was investigated, revealing a significant decrease in the lattice spacing of the (002) Bragg's peak closer to the ZX00 implant in comparison to Ti, while no significant difference in the crystallite size was observed. The hydroxyapatite platelet thickness and osteon density demonstrated a decrease closer to the ZX00 implant interface. Correlative indentation and strain maps obtained by scanning X-ray diffraction measurements revealed a higher stiffness and faster mechanical adaptation of the bone surrounding Ti implants as compared to the ZX00 ones. Thus, the results suggest the incorporation of Mg2+ ions into the bone ultrastructure, as well as a lower degree of remodeling and stiffness of the bone in the presence of ZX00 implants than Ti. [ABSTRACT FROM AUTHOR]

We used magnetic and synchrotron X-ray diffraction measurements to investigate the possibility of tuning the strength of magnetic interparticle interactions in nanoparticle ensembles via chemical manipulation. Our main result comes from temperature-resolved in-phase ac-susceptibility data collected on 8 nm average-diameter Ni0.25Zn0.75Fe2O4 (Ni25) and Ni0.5Zn0.5Fe2O4 (Ni50) nanoparticles at different frequencies, χ′ vs. T|f. We found that the relative peak temperature variation per frequency decade, ϕ = ∆ T T · ∆ l o g (f) —a known measure of interparticle interaction strength—exhibits a four-fold increase, from ϕ = 0.04 in Ni50 to ϕ = 0.16 in Ni25. This corresponds to a fundamental change in the nanoparticles' superspin dynamics, as proven by the fit of phenomenological models to magnetic relaxation data. Indeed, the Ni25 ensemble exhibits superparamagnetic behavior, where the temperature dependence of the superspin relaxation time, τ, is described in the Dorman–Bessais–Fiorani (DBF) model: τ T = τ r exp ⁡ E B + E a d k B T ,   with parameters τr = 4 × 10−12 s, and (EB + Ead)/kB = 1473 K. On the other hand, the nanoparticles in the Ni50 ensemble freeze collectively upon cooling in a spin-glass fashion according to a critical dynamics law: τ (T) = τ 0 T T g − 1 z ν , with τ0 = 4 × 10−8 s, Tg = 145 K, and zν = 7.2. Rietveld refinements against powder X-ray diffraction data reveal the structural details that underlie the observed magnetic behavior: an indirect cation replacement mechanism by which non-magnetic Zn ions are incorporated in the tetrahedral sites of the inverse spinel. [ABSTRACT FROM AUTHOR]

We outline techniques for the control and measurement of the nucleation of crystalline materials. Small angle x-ray scattering/wide angle x-ray scattering x-ray diffraction measurements are presented that demonstrate the impact of low power, continuous, non-cavitational ultrasound on the nucleation and crystallization of a wax—n-eicosane dissolved in a heptane/toluene solvent. A mathematical-physical approach based on the rectification of heat and mass transport by such a low power oscillating pressure field is outlined, and it is suggested that this approach be combined with dissipative particle dynamics computational modeling to develop a predictive method capable of modeling the impact of low power oscillating pressure fields (acoustics and ultrasonics) on a wide range of nucleating systems. Combining the ultrasound pitch and catch speed of sound measurements with low power harmonically oscillating pressure fields to monitor and control nucleation presents the prospect of entirely new industrially significant methods of process control in crystallization. It also offers new insights into nucleation processes in general. However, for the acoustic control technique to be widely applied , further theoretical and modeling work will be necessary since, at present, we are unable to predict the precise effect of low power ultrasound in any given situation. [ABSTRACT FROM AUTHOR]

The effects of pressure on single crystals of Cr-doped gallium oxide (β-Ga2O3:Cr3+) and aluminum gallium oxide [(Al0.1Ga0.9)2O3] were examined by measuring the wavelength shift in the spectral R lines. Photoluminescence (PL) spectra of these materials were collected from samples in diamond anvil cells at pressures up to 9 GPa. The β-Ga2O3:Cr3+R lines were found to shift linearly under hydrostatic pressure. The (Al0.1Ga0.9)2O3R lines also show a linear shift but the R1 line shifted less than for β-Ga2O3:Cr3+. The ratio of R2 to R1 peak areas vs pressure is dominated by nonradiative recombination. X-ray diffraction measurements of (Al0.1Ga0.9)2O3 indicate that its equation of state is similar to that of β-Ga2O3. β-Ga2O3:Cr3+ was examined under non-hydrostatic conditions by using mineral oil as a pressure transmitting medium. Similar to the case in ruby, the R1 line is much more sensitive to non-hydrostatic stress than R2. Spatially resolved PL of a sample at 8 GPa in mineral oil showed significant variations in the R1 emission wavelength. These results suggest that the R1 line can serve as a sensitive probe of alloy composition and non-hydrostatic stress, while the R2 line is insensitive to these perturbations. [ABSTRACT FROM AUTHOR]

The depth-dependent recovery of silicon thermal conductivity was achieved after the recrystallization of silicon that had been partially amorphized due to ion implantation. Transmission electron microscopy revealed nanoscale amorphous pockets throughout a structurally distorted band of crystalline material. The minimum thermal conductivity of as-implanted composite material was 2.46 W m−1 K−1 and was found to be uniform through the partially amorphized region. X-ray diffraction measurements reveal 60% strain recovery of the crystalline regions after annealing at 450 °C for 30 min and almost full strain recovery and complete recrystallization after annealing at 700 °C for 30 min. In addition to strain recovery, the amorphous band thickness reduced from 240 to 180 nm after the 450 °C step with nanoscale recrystallization within the amorphous band. A novel depth-dependent thermal conductivity measurement technique correlated thermal conductivity with the structural changes, where, upon annealing, the low thermal conductivity region decreases with the distorted layer thickness reduction and the transformed material shows bulk-like thermal conductivity. Full recovery of bulk-like thermal conductivity in silicon was achieved after annealing at 700 °C for 30 min. After the 700 °C anneal, extended defects remain at the implant projected range, but not elsewhere in the layer. Previous results showed that high point-defect density led to reduced thermal conductivity, but here, we show that point defects can either reform into the lattice or evolve into extended defects, such as dislocation loops, and these very localized, low-density defects do not have a significant deleterious impact on thermal conductivity in silicon. [ABSTRACT FROM AUTHOR]

The Rubik's cube PBA frameworks with infinite structural variations have been obtained by a simple coprecipitation method and exhibits enhanced cycling and rate performance when tested as the anode materials in alkali-ion batteries (LIBs, SIBs, and KIBs). More importantly, the storage mechanism of the Co-Zn PBA frameworks have also been explored by DFT, in-situ XRD, and XPS measurements. [Display omitted] • Successfully synthesized Rubik's Co-M PBAs and explored the storage mechanism of the anode in alkali-metal-ion batteries. PBA frameworks have stood out among metal–organic frameworks because of their easy preparation, excellent stability, porous structures, and rich redox properties. Unfortunately, their non-ideal conductivity and significant volume expansion during cycling prevent more widespread application in alkali-metal-ion (Li+, Na+, and K+) batteries. By changing the type and molar ratio of metal ions, Rubik's PBA frameworks with infinite structural variations were obtained in this study, just like the Rubik's cube undergoes infinite changes during the rotation. X-ray adsorption fine structure measurements have documented the existence and determined the coordination environment of the metal ions in the Rubik's PBA framework. Benefiting from the more stable Rubik's cube structures with diverse composition, enhanced conductivity, and greater adsorption capacity, the obtained Rubik's cubes CoM-PBA anodes, especially CoZn-PBA deliver the enhanced cycling and rate performance in all the alkali-metal-ion batteries. The findings are supported by density functional theory calculations. Ex-situ X-ray photoelectron spectroscopy, and in-situ X-ray diffraction measurements were undertaken to explore the storage mechanism of CoZn-PBA anodes. Our results further demonstrate that the Rubik's cube PBA framework-based materials could be widely applied in the field of alkali-metal-ion batteries. [ABSTRACT FROM AUTHOR]

The (K , Na) Nb O 3 (KNN)-based ceramics have been deemed one of the most promising lead-free piezoelectric materials replacing lead-containing ones. In our study, we have prepared both undoped and Mn-doped KNN nanofibers via the electrospinning method and investigated how the thermal annealing process affects their structural, crystallographic, and piezoelectric properties. X-ray diffraction measurements suggest that the crystallization occurs around 450 ° C in these fibers, and with increasing annealing temperature, both undoped and Mn-doped nanofibers become granular with small grains forming along the fiber, accompanying the crystallization. Both exhibit increasing piezoelectric properties with annealing temperature based on the piezoresponse force microscopy measurements with Mn-doping, leading to a higher piezoelectric response. [ABSTRACT FROM AUTHOR]

Backward/near-forward Raman scattering and ab initio Raman/phonon calculations are combined, together with x-ray diffraction and ellipsometry measurements to further inform the debate on the compact phonon behavior of the II–VI Cd1−xZnxTe alloy. The compacity favors the coupling of polar optic modes in both the transverse and longitudinal symmetries via the related (E L , T ) long-wave electric fields. The E L -coupling achieves maximum in the Zn-dilute limit, which enhances the (upper) ZnTe-like (impurity) mode at the expense of the (lower) CdTe-like (matrix-like) one, leaving the impression of a unique {Cd-Te,Zn−Te}-mixed longitudinal optic (LO) phonon across most of the composition domain. However, the purely mechanical (non-polar) transverse optic (PM-TO) phonons, that hardly couple, reveal an underlying three-mode {1 × (Cd-Te),2 × (Zn-Te)} fine structure that distinguishes between Zn–Te vibrations in Zn- and Cd-like environments up to second neighbors. Further refinement arises by exploring the phonon–polariton (i.e., polar-TO) regime at large Zn content. On reducing the scattering angle, the E T -coupling develops into a sequential softening of phonon–polaritons from ZnTe- down to CdTe-like ones, which transiently unveils a bimodal pattern behind the Cd–Te signal. Altogether, this results in a (rare) canonical four-mode {2 × (Cd-Te),2 × (Zn-Te)} percolation pattern for Cd1−xZnxTe, i.e., a close II–VI replica of the twin III−V In1−xGaxAs one—yet differing by two apparent LO modes and a sensitivity of bond vibrations limited to first-neighbors. Retrospectively, the difference in sensitivity of bond vibrations to the local environment between In1−xGaxAs (limited to first neighbors) and Cd1−xZnxTe (extending up to second neighbors) emerges as a rule throughout common (covalent) III–V and (ionic) II–VI semiconductor alloys. [ABSTRACT FROM AUTHOR]

There is a growing interest in BiFeO3-based alloys because of the possibility it offers for developing high-temperature high-performance piezoelectric materials and for their interesting multiferroic properties. Often such ceramics are synthesized with additives either to reduce/suppress leakage current that the system inherits from the parent compound BiFeO3 or to promote sintering via formation of the liquid phase. We demonstrate here the propensity for stabilizing ferromagnetism in the ferroelectric solid solution BiFeO3–PbTiO3 (BF–PT) when synthesized with additive MnO2. Detailed investigation revealed that the ferromagnetic property of the ceramic is extrinsic and caused by the additive enabled precipitation of trace amount of the ferrimagnetic Pb-hexaferrite phase, not easily detected in conventional x-ray diffraction measurements. We also show that the ferromagnetic property is induced in Co-modified BF–PT. However, in this case, the additive stabilizes the CoFe2O4 spinel ferrite phase. While our findings offer a strategy to develop particulate magnetoelectric multiferroic composites using additive assisted precipitation of the ferrimagnetic phase(s) in BiFeO3-based ferroelectric alloys, it also helps in better understanding of the electromechanical response in BFO-based alloys. [ABSTRACT FROM AUTHOR]

Co‐free O3‐type NaNi0.5Mn0.5O2 cathode material for sodium‐ion batteries has shown great promise due to its high theoretical capacity and plentiful Na reservoir. However, the rapid capacity recession caused by harmful phase transition and large volume strain severely restricts their practical application. Herein, the obstacle is well addressed by constructing a P2&O3 biphasic structure via a customized boron‐doping strategy. The light‐weight boron doping in the interstitial position reduces the energy gap of the formation energy of P2 and O3 structure, which induces the formation of P2&O3 biphase in high Na state. In addition, the biphasic structure exhibits near zero volume strain due to the lattice interlocking effect of P2&O3, as identified by in situ X‐ray diffraction measurement. As a result, it presents a remarkable cyclability with a capacity retention of 85.2% over 1000 cycles at a high rate of 5 C. More importantly, a pouch‐type full‐cell device can exhibit a long cycling life with 70.8% capacity retention over 150 cycles at 0.1 C. This work can offer a new inspiration for designing advanced high sodium electrode materials via light element doping for future energy storage devices. [ABSTRACT FROM AUTHOR]

We investigate emission characteristics, phonon–phonon, and electron–phonon interactions in a lead-free halide perovskite Cs 3 Sb 2 Br 9 through temperature-dependent photoluminescence, Raman scattering, and x-ray diffraction measurements. The exciton–optical phonon coupling leads to below bandgap broad emissions, arising from self-trapped excitons recombination. The anomalous temperature dependence of the lowest frequency Raman mode is attributed to the phonon–phonon and electron–phonon interactions. The temperature-dependent x-ray diffraction measurement reveals a minimum in the volume thermal expansion coefficient at around 120 K. We also quantify the quasiharmonic contributions to the phonon frequency shift for all Raman modes. [ABSTRACT FROM AUTHOR]

Herein, a robust microporous aluminum tetracarboxylate framework, MIL‐120(Al)‐AP, (MIL, AP: Institute Lavoisier and Ambient Pressure synthesis, respectively) is reported, which exhibits high CO2 uptake (1.9 mmol g−1 at 0.1 bar, 298 K). In situ Synchrotron X‐ray diffraction measurements together with Monte Carlo simulations reveal that this structure offers a favorable CO2 capture configuration with the pores being decorated with a high density of µ2‐OH groups and accessible aromatic rings. Meanwhile, based on calculations and experimental evidence, moderate host‐guest interactions Qst (CO2) value of MIL‐120(Al)‐AP (−40 kJ mol−1) is deduced, suggesting a relatively low energy penalty for full regeneration. Moreover, an environmentally friendly ambient pressure green route, relying on inexpensive raw materials, is developed to prepare MIL‐120(Al)‐AP at the kilogram scale with a high yield while the Metal‐ Organic Framework (MOF) is further shaped with inorganic binders as millimeter‐sized mechanically stable beads. First evidences of its efficient CO2/N2 separation ability are validated by breakthrough experiments while operando IR experiments indicate a kinetically favorable CO2 adsorption over water. Finally, a techno‐economic analysis gives an estimated production cost of ≈ 13 $ kg−1, significantly lower than for other benchmark MOFs. These advancements make MIL‐120(Al)‐AP an excellent candidate as an adsorbent for industrial‐scale CO2 capture processes. [ABSTRACT FROM AUTHOR]

The bulk Na5Lu9F32 single crystals with high quality serial Eu3+/Gd3+ co‐doped were grown by an ameliorative Bridgman technique. The measurement of X‐ray diffraction (XRD) and analysis of Rietveld refinement were implemented to validate the crystal phase. The Eu3+ doped Na5Lu9F32 single crystal emits intense red emission at 611 nm excited by 394 nm light. The intensity of 1.8 mol % Gd3+ doped sample is boosted by 3.56 times compared with the un‐doped one. The doping of Gd3+ ions replace competitively Lu3+ lattice sites with Eu3+ ions. Thus, they cause the lattice distortion and reduction of symmetry, enabling Eu3+ ions to overcome their 4f forbidden transitions. The change of Eu3+ ion local environment induced by Gd3+ ion doping was explored by the Eu3+ emission spectra and the variations of ratios between red and orange emission intensities (R/O). The fluorescence lifetime indicates that the introduction of GdF3 decreases the probability of non‐radiative transitions and increases the fluorescence lifetime. These results demonstrated that the Na5Lu9F32: Eu3+ single crystal doped with an appropriate concentration of GdF3 is a type of promising red emission single crystal for related optical devices of detector and laser due to its strong red emission, high transparency and high physico‐chemical stability. [ABSTRACT FROM AUTHOR]

Lanthanide elements such as europium exhibit distinctive emissions due to the transitions of inner-shell 4f electrons. Inorganic materials containing lanthanide elements have been widely used as phosphors in conventional displays. The hybridization of lanthanide ions with organic components enables to control of the material's shapes and properties and broadens the possibility of lanthanide compounds as inorganic–organic materials. Lanthanide ion-containing polyoxometalate anions (Ln-POM) are a promising category as an inorganic component to design and synthesize inorganic–organic hybrids. Several inorganic–organic Ln-POM systems have been reported by hybridizing with cationic surfactants as luminescent materials. However, single-crystalline ordering has not been achieved in most cases. Here, we report syntheses and structures of inorganic–organic hybrid crystals of lanthanide-based POM and bolaamphiphile surfactants with two hydrophilic heads in one molecule. An emissive decatungstoeuropate ([EuW10O36]9−, EuW10) anion was employed as a lanthanide source. The bolaamphiphile counterparts are 1,8-octamethylenediammonium ([H3N(CH2)8NH3]2+, C8N2) and 1,10-decamethylenediammonium ([H3N(CH2)10NH3]2+, C10N2). Both hybrid crystals of C8N2-EuW10 and C10N2-EuW10 were successfully obtained as single crystals, and their crystal structures were unambiguously determined using X-ray diffraction measurements. The photoluminescence properties of C8N2-EuW10 and C10N2-EuW10 were investigated by means of steady-state and time-resolved spectroscopy. The characteristic emission derived from the EuW10 anion was retained after the hybridization process. [ABSTRACT FROM AUTHOR]

Novel divalent chelates of Co (II), Cu (II), Zn (II) and Ni (II) were prepared and described of the form [M (NTM)(CH3COO)2] where NTM = [1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand. Elemental analyses, infrared red, 1H and 13CNMR, electronic, magnetic susceptibility, conductivity measurements and X‐ray diffraction studies were used to assess our divalent metal complexes. Moreover, the stability and stoichiometry of the novel metal chelates were examined through the job's method in solutions. Correlation of all spectroscopic techniques states that NTM acts as a bi‐dentate NO ligand to afford octahedral complex geometry for all the investigated metal chelates. Thermodynamic and kinetics factors for various thermal degradation phases were calculated. Moreover, B3LYP/LANL2DZ/6‐311 g(d,p) theoretical study has been applied for estimating the MEP and quantum chemical reactivity descriptors of studied molecules. Moreover, the UV–Vis absorption spectra for the investigated molecules are predicted via the time‐dependent DFT (TD‐DFT) calculations. In addition, MOE‐ docking was tested on two different proteins, the receptor of (3HB5) breast cancer mutant oxidoreductase as well as the receptor of Glucosamine‐6‐phosphate synthase in complex with glucosamine‐6‐ phosphate of (2VF5) E.coli and COVID‐19 protease. The results recommended that the (NTMCo), (NTMNi), (NTMCu) and (NTMZn) complexes showed the highest inhibitory activity compared to the other NTM ligands as antimicrobial and breast cancer candidates. Furthermore, in‐vitro anti‐bacterial, anti‐fungal, cytotoxic and anti‐oxidant performances for the selected ligand as well as its chelates were studied. All metal chelates presented superiority, proceeding free organic ligand ineffective management, definitely NTMCu complex. [ABSTRACT FROM AUTHOR]

We synthesized Pr2NiMnO6, Gd2NiMnO6, and Er2NiMnO6 double perovskites in a nano-ceramic form by a sol–gel method. By means of room-temperature X-ray powder diffraction measurements, we determined the crystal structure of the three compounds, which is monoclinic, corresponding to a double perovskite structure, described by space group P21/n structure. From the determined structures, the bulk moduli were estimated to be 173–179 GPa. The average size particle of nanoparticles was determined from X-ray diffraction by the Langford method plot and by the Scherrer formula. The morphology and homogeneity of nanoparticles were analyzed by scanning electron microscopy. We found that they form compact agglomerations of approximately 200 nm in diameter. Fourier transform infrared spectroscopy measurements were performed, determining the absorption spectrum. The assignment of the measured infrared absorption bands is discussed. [ABSTRACT FROM AUTHOR]

MgB2 superconducting pellets were synthesized by the Mg diffusion method. Different heat treatment temperatures and times were applied for synthesis to determine optimum conditions. The phase structure of the samples was investigated by X-ray diffraction measurements. MgB2 lattice parameters, MgO fractions, and crystal sizes were calculated. It was observed from the scanning electron microscope images that the grains were well connected and the grain sizes were homogeneous after heat treatment at 650°C and 12 h. As a result of magnetization measurements, it was determined that the critical temperature of the samples that were heat-treated at 650 and 700°C for 6 and 12 h showed close values, and the transition intervals were sharp. The critical current density values calculated according to the Bean model were found to be around 104 A/cm² for 625°C samples and increased to 105 A/cm² for 650 and 700°C samples. The highest critical current density value under 0 T at 20 K was obtained as 1.58 x 105 A/cm² for 700°C for 6 h sample. It was determined that the irreversibility field values determined according to the 100 A/cm² criterion were close for 650 and 700°C heat treatments. The pinning mechanism analyzed by the Dew-Hughes approach was detected as grain boundary pinning in 650 and 700°C samples. It was shown that the minimum temperature for the heat treatment to be applied for the Mg diffusion method should be 650°C, and the extended heat treatment duration made no serious difference. [ABSTRACT FROM AUTHOR]

The polycrystalline (1-x)BiFeO3-xNa0.5Bi0.5TiO3, x = 0.00, 0.05, 0.10 and 0.15, ceramics were prepared using conventional solid-state route. The structural studies using X-ray diffraction and Raman measurements confirmed the rhombohedral R3c structure of the compounds. The scanning electron micrographs showed that grain size decreased, and the density of the compounds increased with the higher Na0.5Bi0.5TiO3 content. The weak ferromagnetism was induced in the solid solution of antiferromagnetic BiFeO3 compound with Na0.5Bi0.5TiO3 content. The structural distortions were increased with the increase of x, which favours the increase of weak ferromagnetism in the antiferromagnetic compound. The electric polarisation measurements indicated that leakage character decreased with the increase in Na0.5Bi0.5TiO3 fraction. The temperature and frequency-dependent dielectric measurements showed that the dielectric constant was improved and loss tangent was decreased in Na0.5Bi0.5TiO3 rich compounds. The temperature dependence of dielectric constant data showed a dielectric anomaly near the magnetic transition of BiFeO3, which shifted towards the lower temperature side with the increase of x. The UV-VIS-NIR spectroscopy measurements evidenced an increase in band gap energy for higher Na0.5Bi0.5TiO3 concentration.. [ABSTRACT FROM AUTHOR]

The bulk Na5Lu9F32 single crystals with high quality serial Eu3+/Gd3+ co‐doped were grown by an ameliorative Bridgman technique. The measurement of X‐ray diffraction (XRD) and analysis of Rietveld refinement were implemented to validate the crystal phase. The Eu3+ doped Na5Lu9F32 single crystal emits intense red emission at 611 nm excited by 394 nm light. The intensity of 1.8 mol % Gd3+ doped sample is boosted by 3.56 times compared with the un‐doped one. The doping of Gd3+ ions replace competitively Lu3+ lattice sites with Eu3+ ions. Thus, they cause the lattice distortion and reduction of symmetry, enabling Eu3+ ions to overcome their 4f forbidden transitions. The change of Eu3+ ion local environment induced by Gd3+ ion doping was explored by the Eu3+ emission spectra and the variations of ratios between red and orange emission intensities (R/O). The fluorescence lifetime indicates that the introduction of GdF3 decreases the probability of non‐radiative transitions and increases the fluorescence lifetime. These results demonstrated that the Na5Lu9F32: Eu3+ single crystal doped with an appropriate concentration of GdF3 is a type of promising red emission single crystal for related optical devices of detector and laser due to its strong red emission, high transparency and high physico‐chemical stability. [ABSTRACT FROM AUTHOR]

The replacement of synthetic plastics with eco‐friendly biopolymers is a notable approach in the modern world. Polyhydroxyalkanoates (PHAs) have gained a lot of attention among researchers in recent decades. This study aimed to isolate and screen microorganisms capable of producing PHA from composite samples. Several composting unit samples were collected and used to isolate 15 distinct colonies which were then screened for PHA synthesis. Three isolates‐SS2, SSNA 1a, and SF2‐showed promising PHA production. Among these isolates, SS2 had the highest PHA content of 70.1%. The isolate SS2 was determined as Cellulosimicrobium cellulans DSM 43879 by gene sequencing. The polymer produced by SS2 was further characterized. The presence of carbonyl groups and ester linkages in the PHA polymer was established by Fourier transform infrared analysis. The polymer's crystalline nature was validated by X‐ray powder diffraction measurement. Scanning electron microscope study revealed thread‐like forms with a rough surface while energy dispersive X‐ray analysis revealed a low impurity content that was primarily composed of carbon and oxygen with traces of other elements. Overall, the findings indicate C. cellulans potential as an ideal candidate for efficient PHA synthesis supporting its commercial potential in diverse applications. [ABSTRACT FROM AUTHOR]

MgB2 superconducting pellets were synthesized by the Mg diffusion method. Different heat treatment temperatures and times were applied for synthesis to determine optimum conditions. The phase structure of the samples was investigated by X-ray diffraction measurements. MgB2 lattice parameters, MgO fractions, and crystal sizes were calculated. It was observed from the scanning electron microscope images that the grains were well connected and the grain sizes were homogeneous after heat treatment at 650°C and 12 h. As a result of magnetization measurements, it was determined that the critical temperature of the samples that were heat-treated at 650 and 700°C for 6 and 12 h showed close values, and the transition intervals were sharp. The critical current density values calculated according to the Bean model were found to be around 104 A/cm² for 625°C samples and increased to 105 A/cm² for 650 and 700°C samples. The highest critical current density value under 0 T at 20 K was obtained as 1.58 x 105 A/cm² for 700°C for 6 h sample. It was determined that the irreversibility field values determined according to the 100 A/cm² criterion were close for 650 and 700°C heat treatments. The pinning mechanism analyzed by the Dew-Hughes approach was detected as grain boundary pinning in 650 and 700°C samples. It was shown that the minimum temperature for the heat treatment to be applied for the Mg diffusion method should be 650°C, and the extended heat treatment duration made no serious difference. [ABSTRACT FROM AUTHOR]

Tailoring the magnetic properties of iron oxide nanosystems is essential to expanding their biomedical applications. In this study, 34 nm iron oxide nanocubes with two phases consisting of Fe3O4 and α-Fe2O3 were annealed for 2 h in the presence of O2, N2, He, and Ar to tune the respective phase volume fractions and control their magnetic properties. X-ray diffraction and magnetic measurements were carried out post-treatment to evaluate changes in the treated samples compared to the as-prepared samples, showing an enhancement of the α-Fe2O3 phase in the samples annealed with O2 while the others indicated a Fe3O4 enhancement. Furthermore, the latter samples indicated enhancements in crystallinity and saturation magnetization, while coercivity enhancements were the most significant in samples annealed with O2, resulting in the highest specific absorption rates (of up to 1000 W/g) in all the applied fields of 800, 600, and 400 Oe in agar during magnetic hyperthermia measurements. The general enhancement of the specific absorption rate post-annealing underscores the importance of the annealing atmosphere in the enhancement of the magnetic and structural properties of nanostructures. [ABSTRACT FROM AUTHOR]

We investigated the formation of graphite nanocrystals covered with graphite oxide for white light generation. The nanoparticles were formed using cost-efficient oxidation of a carbon-based dye pigment at different temperatures and verified using X-ray diffraction and Raman measurements. Formation of the graphite nanoparticles via thermal annealing was observed, while their light emission increased at higher oxidation temperatures. This was associated with a higher amount of oxygen defect groups. The time-resolved photoluminescence measurements showed linearly faster decays at shorter wavelengths and similar decays at different annealing temperatures. Broadband and linear vs. excitation emission spectra of the particles were found to be suitable for white-light-emitting devices and phosphor markers. The fast photoluminescence decay opens the possibility for the application of nanoparticles in optical wireless communication technology. [ABSTRACT FROM AUTHOR]