Space Group Research Articles

Impact of doping on the Bridgman grown organic stilbene single crystal for third order NLO applications

Transparent 1, 3, 5-Triphenylbenzene doped Stilbene (TBS) single crystal was successfully grown by employing the Bridgman technique. SCXRD studies found crystallographic parameters, which reveal that the TBS single crystal has crystallized in a monoclinic crystal structure with the space group of P21/C. The identification of the functional groups in the TBS crystal was accomplished through the FTIR analysis. The UV–Vis spectral data shows that the TBS crystal exhibits minimal absorption across the visible spectrum, with a lower cutoff wavelength of 365 nm. The violet emission is observed at 380 and 405 nm in the fluorescence analysis. Additionally, the crystal's high quality was confirmed by a full width at half maximum value of 123 arcsec in the prominent rocking curve peak. Third-order nonlinear optical susceptibility χ(3) was determined to be 4.26 × 10−6 esu using the Z-scan technique. These are exciting findings that highlight the TBS crystal's suitability for various applications, including scintillation and optoelectronic device fabrication.

Copper(II) salts and complexes of 2-amino-5-nitropyridine*

Four new copper compounds of 2-amino-5-nitropyridine/pyridinium (5NAP/5NAPH) have been prepared and characterized: (5NAPH)2[CuBr4], 2; (d2-5NAPD)2[CuBr4], 2a; (5NAP)2CuCl2, 3; (5NAP)2CuBr2, 4. Compounds 2 and 2a are isomorphous and crystallize in the triclinic space group P-1. Packing is stabilized by hydrogen/deuterium bonds. Short Br…Br contacts provide potential magnetic superexchange pathways, but only very weak antiferromagnetic exchange is observed (J/kB∼-2 K). Compounds 3 and 4 are also isomorphous and crystallize in the monoclinic space group P21/c. The molecules are linked into chains by bihalide bridges, and the chains linked into rectangular/square layers by short X…X. contacts. Variable temperature magnetic data were best fit by the S = ½ antiferromagnetic rectangular model for 3 (C = 0.429(1) emu-K/mol-Oe, J/kB = −9.38(6) K, J’/kB = −5.91(4) K). Variable temperature magnetic susceptibility data for 4 were best fit by the two-dimensional antiferromagnetic square lattice model (C = 0.43(1) emu-K/mol-Oe, J/kB = −36.5(2) K).

Superconductivity in Nb5Ir3N: a nitrogen-filled electride

The hexagonal Mn5Si3-type compounds possess the capability to accommodate specific atoms in the interstices, thereby creating filled Mn5Si3-type structures. In Nb-based Mn5Si3-type system, interstitial atoms like carbon (C) or oxygen (O) have been identified to induce or enhance superconductivity. However, the compounds filled with nitrogen (N) are scarce, and the existence of a N-filled superconductor remains unknown. Here, we report the discovery of a novel ternary nitride superconductor, Nb5Ir3N, synthesized via incorporating N into the electride Nb5Ir3. The crystal structure of Nb5Ir3N conforms to the filled Mn5Si3-type, belonging to the P63/mcm space group (No. 193), with cell parameters a = b = 7.8398(2) Å and c = 5.1108(1) Å. Electrical resistivity and magnetic susceptibility demonstrate that Nb5Ir3N is a type-II superconductor with a T c of 8.7 K. The estimated lower and upper critical fields are 11.0 mT and 12.16 T, respectively. Moreover, specific heat measurements confirm the bulk superconductivity with enhanced electron–phonon coupling in Nb5Ir3N, as demonstrated by the normalized specific heat jump ΔC e/γT c ∼ 1.59. First-principles calculations emphasize the strong spin–orbit coupling in Nb5Ir3N.

Synthesis of Dy-doped calcium hexaferrite (CaDyxF12-xO19) nanoparticles and their ferroelectric, dielectric, magnetic and photocatalytic properties under solar light irradiation

Calcium hexaferrite (CaDyxFe12-xO19) was synthesized using the microemulsion method, incorporating Dy as a dopant at varying levels (x = 0.00, 0.1, 0.15, 0.20, 0.25, and 0.30). The effects of Dy-doping on the structural, magnetic, ferroelectric, dielectric and photocatalytic properties of CFO (CaDyxFe12-xO19) was evaluated. X-ray diffractometer, scanning electron microscopy, Fourier transform infrared spectroscopy, and UV–vis spectroscopy were employed for the characterization of the prepared samples. A single-phase hexagonal structure with space group P63/mmc was verified by the XRD analysis and the crystallite size was in the 31.74 nm to 38.77 nm range. The ferroelectric properties were examined using a hysteresis loop (P-E), revealing that higher dopant concentrations led to decreased saturation polarization (Ps) and retentivity (Pr). Electrical studies, including I-V measurements, aligned with semiconductor behavior, as evidenced by Curie temperature and activation energy values. Magnetic assessments demonstrated increased saturation magnetization (0.028–0.049 emu/g) and remanence (0.0046–0.0144 emu/g) upon Dy-doping. Photocatalytic experiments exhibited promising crystal violet dye degradation under visible light irradiation, with highly doped catalyst showing 85 % degradation within 100 minutes, surpassing the 42 % degradation with pristine CaFe12O19. The synthesized nanoparticles demonstrated promising stability and reusability in recycling experiments. Investigation of scavenger effects highlighted the crucial role of reactive •OH in dye degradation, surpassing the contributions of e- or h+ species. The CaDyxFe12-xO19 holds significant potential for efficient photocatalytic application in the removal of dyes from effluents under visible light irradiation.

Unveiling the magnetic and optical properties of barium bismuthate thin films with distinct Ba/Bi ratios

This research aims to investigate the optical and magnetic properties of BaBiO3 (80:20), BaBiO3 (50:50), and BaBiO3 (30:70) thin films obtained by the polymeric precursor method. For better sample designations, the following codes were employed: (80:20) (BBO82), (50:50) (BBO55), and (30:70) (BBO37). The observed properties for barium bismuthates thin films were elucidated in terms of bismuth and oxygen vacancies as well as grain morphology, which can be controlled by stoichiometric changes (Ba/Bi ratios). According to the x-ray results the films crystallize in a rhombohedral BaBiO3 structure with an R-3R space group without any secondary phase as confirmed by Rietveld analyses. According to the photoluminescence results, x-ray photoelectron spectroscopy measurements as well as the law of approach to saturation (LAS), there are a significant presence of oxygen vacancies and vacancy clusters [BiO5.Vo.] in the films with high proportion of bismuth. The optical and magnetic properties developed by these films are originated from the following factors: tilting of BiO6 clusters which changes the length and angle of Bi–O–Bi bonds, creating a magnetic field responsible for the distinct Mr/Ms ratios, the formation of bipolarons caused by charge transfer between [BiO6] and [BiO5. Vo⋅] due to the oxygen vacancies formation, plate-like morphology which makes the domains easier to be switched under an applied external field resulting in a superparamagnetic behavior, charge disproportionation of various valence states (Bi+3 and Bi+5). Based on these results, new potential devices can emerge as possible tools to be applied in switches, actuators, spintronics, magnetic field sensors, etc.

Applicability of the Zintl Concept to Understanding the Crystal Chemistry of Lithium-Rich Germanides and Stannides.

With this contribution, we take a new, critical look at the structures of the binary phases Li5Ge2 and Li5Sn2. Both are isostructural (centrosymmetric space group R3̅m, no. 166), and in their structures, all germanium (tin) atoms are dimerized. Application of the valence rules will require the allocation of six additional valence electrons per [Ge2] or [Sn2] unit considering single covalent bonds, akin to those in the dihalogen molecules. Alternatively, four additional valence electrons per [Ge2] or [Sn2] anion will be needed if homoatomic double bonds exist, in an analogy with dioxygen. Therefore, five lithium atoms in one formula unit cannot provide the exact number of electrons, leaving open questions as to what is the nature of the chemical bonding within these moieties. Additionally, by means of single-crystal X-ray diffraction, synchrotron powder X-ray diffraction, and neutron powder diffraction, we established that the Li and Sn atoms in Li5Sn2 are partially disordered, i.e., the actual chemical formula of this compound is Li5-xSn2+x (0 < x < 0.1). The convoluted atomic bonding in the case where tin atoms partially displace lithium atoms results in the formation of larger covalently bonded fragments. Our first-principle calculations suggest that such disorder leads to electron doping. Contrary to that, both experimental and computational findings indicate that in the Li5Ge2 structure, the [Ge2] dimers are slightly oxidized, i.e., hole-doped, as a result of approximately 30% vacancies on a Li site, i.e., the actual chemical formula of this compound is Li5-xGe2 (x ≈ 0.3).

Structural and Magnetic Properties of Barium-Strontium-Hexaferrite Material Ba0.6Sr0.4Fe10-xCoxMnTiO19 (x = 0.5; 1.0; and 1.5) as Microwave Absorbers

We discuss the structure properties of Ba0.6Sr0.4Fe10-xCoxMnTiO19(BSFCMTO) for x = 0.5, 1.0, and 1.5 that influence its magnetic properties as a microwave absorber. A solid-state reaction method using high-energy milling was used to synthesize hexaferrite. There were no structural changes when the Co2+ ion was substituted for the Fe3+ ion; the structures of all samples were hexagonal and the space group was P63/mmc. The surface morphology had heterogeneous particles with a size of 300 to 600 nm. The magnetic properties tended to decrease with an increasing number of Co2+ ion substitutions. The reflection loss (RL) had a minimum value of -14.89 dB. This value was reached at a frequency of 10.96 GHz and had a bandwidth at 1.24 GHz with a sample thickness of 1 mm in the Ba0.6Sr0.4Fe9.9Co0.1MnTiO19 sample.

Further on the Choice of Space Group for Scapolite Group Members and Genetic Considerations about the Si-Al Ordering in Their Framework Construction

This paper poses a major question regarding the choice of space group for scapolite mineral group members. An artificial boundary is typically drawn between space groups I4/m and P42/n when solving the structures of scapolites within the marialite–meionite series. The authors debate if solving the crystal structure in lower symmetries is justified. The choice of space group here is attributed to Si-Al ordering of the framework, and it is shown that the interstitial framework cations and anions have an accompanying role in that decision. Some answers on the ranges and limits of distribution of space groups of scapolite members in the marialite–meionite series, and the manifestations of violation of the Lowenstein rule or the so-called aluminum avoidance rule are presented. Modern physical methods (SEM-EDS and SXDA) are employed in the study to properly analyze the solid solution series in detail. New crystal–chemical data are reported for scapolite samples from different localities. An analysis was made for the types of possible Al-O-Al bonds that can occur in the structures at different Al:Si ratios and their influence on Al-Si ordering. Finally, genetic considerations about Al-Si ordering in the framework construction during the mineral formation processes are proposed.

Transition metal ion doped Mg-Zn manganites for optoelectronic device applications

This work aimed at synthesizing Mg0.5Zn0.5Mn1.95(Fe/Co/Ni)0.05O4 nanoparticles using sol–gel auto-combustion method. Structural studies (XRD, Rietveld, Raman) confirmed the tetragonal spinel structure with I41/amd space group and average crystallite size ranged between 18–22.8 nm. The morphologies and compositions of these nanoparticles were studied using SEM and EDX. UV–Vis spectra demonstrated significant enhancement in the absorbance values. The estimated optical band gaps vary between 1.6 to 1.77 eV. Frequency-dependent dielectric and impedance spectroscopic studies (at room temperature) reveal exciting results. Thus, tailoring of dielectric properties and optical band gaps of these transition metals doped Mg-Zn manganite nanoparticles may find potential applications in optoelectronics devices.

Investigation of the magnetocaloric effect and critical behavior of the perovskite La0.65Ca0.35−xBaxMnO3 (x=0, 0.1, 0.2, 0.3)

Polycrystalline samples of La[Formula: see text]Ca[Formula: see text]BaxMnO3 (x = 0, 0.1, 0.2, 0.3) were prepared using a conventional solid-state reaction method. The prepared samples demonstrated good single-phase quality, characterized by a space group of Pbnm. There was a significant increase in the relative cooling power (at 5[Formula: see text]T), with values as follows: RCP[Formula: see text][Formula: see text]J[Formula: see text]⋅[Formula: see text]kg[Formula: see text], RCP[Formula: see text][Formula: see text]J[Formula: see text]⋅[Formula: see text]kg[Formula: see text], RCP[Formula: see text][Formula: see text]J[Formula: see text]⋅[Formula: see text]kg[Formula: see text], and RCP[Formula: see text][Formula: see text]J[Formula: see text]⋅[Formula: see text]kg[Formula: see text]. It is noteworthy that the sample with a doping level of x = 0.2 underwent a transition from a first-order phase transition to a second-order phase transition. The critical behavior of the x = 0.2 and 0.3 samples was analyzed using modified Arrott plots and the Kouvel–Fisher method to determine critical exponents. The results obtained from both methods were in close agreement, indicating that the critical behavior of the x = 0.2 and 0.3 samples can be described by the mean field model.

Design of a new palladium(ii) halide complex as a bio-active material: synthesis, physico-chemical studies, DFT-computations and evaluation of anti-inflammatory, antioxidant and anti-gastric damage activities.

Colorless single crystals of the zero-dimensional hybrid compound, (C6H10N2)2[PdCl6]·2H2O were acquired through the slow evaporation technique. The crystal structure was explored using SC-XRD, which demonstrates that the material crystallizes in the centrosymmetric space group P1̄ of the triclinic system. The density functional theory method at the B3LYP/Lan2mb basis set level was employed to establish the optimized geometry and vibrational frequencies of the title compound. An acceptable correspondence was observed between the results obtained through calculation and the experimental data, including the structure, and IR spectra. The optical characteristics revealed a direct band gap energy of 2.35 eV, validating the semiconductor characteristics of this new material. The results suggest strong agreement with the experimental data and validate the involvement of metal orbitals in defining the HOMO-LUMO boundary. Simultaneous TGA-DTA shows that this material remains solid up to 210 °C. Beyond these temperatures, a gradual decomposition process occurs, extending up to 440 °C and unfolding in several steps. This process entails the liberation of diverse compounds, encompassing organic molecules, and the evaporation of chlorine ions, ultimately leading to the formation of palladium oxide (PdO) as the final product. When given to rats with gastric ulcers at a dose of 100 mg kg-1, these compounds inhibit the key enzyme responsible for neutrophil infiltration as myeloperoxidase (MPO) by 38.7%. The compound also alleviates cellular damage induced by free radicals, demonstrated by a notable 48.3% decrease in thiobarbituric acid reactive substance rates (TBARS) compared to untreated rats. Additionally, these compounds bring about a substantial 30.6% reduction in the surface area of ulcers.

The Crystal Structure of Al4SiC4 Revisited.

Al4SiC4 is a ternary wide-band-gap semiconductor with a high strength-to-weight ratio and excellent oxidation resistance. It consists of slabs of Al4C3 separated by SiC layers with the space group of P63mc. The space group allows Si to occupy two different 2a Wykoff sites, with previous studies reporting that Si occupies only one of the two sites, giving it an ordered structure. Another hitherto unexplored possibility is that Si can be randomly distributed on both 2a sites. In this work, we revisit the published ordered crystal structure using experimental methods and density functional theory (DFT). Al4SiC4 was synthesized by high-temperature sintering at 1800 °C from a powder mixture of Al4C3 and SiC. Neutron diffraction confirmed that Al4SiC4 crystallized with the space group of P63mc, with diffraction patterns that could be fitted to both the ordered and the disordered structures. Scanning transmission electron microscopy, however, provided clear evidence supporting the latter, with DFT calculations further confirming that it is 0.16 eV lower in energy per Al4SiC4 formula unit than the former. TEM analysis revealed Al vacancies in some of the atomic layers that can introduce p-type doping and direct band gaps of 0.7 and 1.2 eV, agreeing with our optical measurements. Finally, we propose that although the calculated formation energy of the Al vacancies is high, the vacancies are stabilized by entropy effects at the high synthesis temperature. This indicates that the cooling procedure after high-temperature synthesis can be important in determining the vacancy content and the electronic properties of Al4SiC4.

Exploring the impact of non-magnetic ion Mg2+ into M- type Ba0.5Ca0.5Fe12-xO19 (x = 0.0, 0.1 and 0.2) hexaferrites on structural, magnetic and magnetocaloric effect properties

The Mg substituted Ba-Ca Hexaferrites Ba0.5Ca0.5Fe12-xMgxO19 (BCFMO) (x = 0.0, 0.1 and 0.2) were prepared through the conventional ceramic technology. The microstructure, morphology, magnetic and magnetocaloric Effect (MCE) of all samples were investigated by XRD, SEM, EDX and BS1 and BS2 magnetometer. XRD analysis revealed the formation of Magnetoplumbite structure with P63/mmc space group and minor secondary phase R-3 m and having crystallites in the range of 121–108 nm. The XRD refinement indicates a preference for Mg2+ ions to occupy the octahedral 12k site. SEM analysis showed the presence of the hexagonal shape for all products. The saturation magnetization Ms decreases from 69.77 to 65.55 emu/g and the coercive field Hc increases from 1.29 to 3.54 kOe with the increase in Mg concentration. The increase of Hc with increasing Mg concentration is attributed to the reduction in crystallite sizes. Additionally, the magnetocrystalline anisotropy parameters (obtained by the "Law of Approach to Saturation method") such as the anisotropy field (Ha) and the effective magnetic anisotropy constant (Keff) were found to be 16.59–24.18 kOe and 5.15–6.94 105 emu/cm for x = 0.0–0.2, respectively.The MFC-MZFC curves for all compounds show a paramagnetic (PM) to ferromagnetic (FM) phase transition at the Curie Temperature TC. Doping with Mg2+ in BCFO lowers the Curie temperature TC down to T ∼700 K. The maximum entropy (-ΔSmmax) (x = 0.1) and the corresponding RCPmax (x = 0.2) at 5 T are found to be 1.80 J.kg-1.K-1 and 114.29 J.kg-1 respectively. The above results demontrate that the samples have great potential for permanent magnets and guide for the Magnetocaloric Effect (MCE) applications.

Changes in microstructure, magnetocaloric effect and critical behavior of La0.8Sr0.2MnO3 manganites by K/Co doping

We prepared La0.8-xKxSr0.2Mn0.95Co0.05O3 (0 ⩽ x ⩽ 0.1) (LKSMCO) through the modified sol-gel method (S-G) and its structure. Then, the magnetic, magnetocaloric, and critical behavior were analyzed. LKSMCO was confirmed to be the rhombohedral structure within the R-3c space group (No.167) using transmission electron microscopy and X-ray diffraction. For validating the chemical composition of LKSMCO, X-ray photoelectron spectroscopy and EDS were applied, showing that K+ was successfully doped. Phase transition of LKSMCO from paramagnetic to ferromagnetic phase near Curie temperature (Tc) was confirmed with a Magnetic Property Measurement System (MPMS). Using normalization and Banerjee's criterion, LKSMCO was demonstrated to be the second-order magnetic phase transition (SOMPT). As shown from the applied magnetic field, the maximal magnetic entropy (−ΔSMmax) of LKSMCO near Tc was 3.87 J/(kg K) (x= 0.00), 4.28 J/(kg K) (x= 0.05) and 4.44 J/(kg K) (x= 0.10). We employed the Kouvel-Fisher approach (KF) and modified Arrott plots to confirm the values of γ, δ, and β. This indicates that critical exponents of LKSMCO were consistent with the Mean-filed model.

Suppressing the oxygen-ionic conductivity and promoting the phase stability of the high-entropy rare earth niobates via Ta substitution

Improving and optimizing the target properties of ceramics via the high entropy strategy has attracted significant attention. Rare earth niobate is a potential thermal barrier coating (TBCs) material, but its poor high-temperature phase stability limits its further application. In this work, four sets of TBCs high-entropy ceramics, (Sm1/5Dy1/5Ho1/5Er1/5Yb1/5)(Nb1/2Ta1/2)O4 (5NbTa), (Sm1/6Dy1/6Ho1/6Er1/6Yb1/6Lu1/6)(Nb1/2Ta1/2)O4 (6NbTa), (Sm1/7Gd1/7Dy1/7Ho1/7Er1/7Yb1/7Lu1/7)(Nb1/2Ta1/2)O4 (7NbTa), (Sm1/8Gd1/8Dy1/8Ho1/8Er1/8Tm1/8Yb1/8Lu1/8) (Nb1/2Ta1/2)O4 (8NbTa) are synthesized using a solid-state reaction method at 1650 °C for 6 h. Firstly, the X-ray diffractometer (XRD) patterns display that the samples are all single-phase solid solution structures (space group C2/c). Differential scanning calorimetry (DSC) and the high-temperature XRD of 8NbTa cross-check that the addition of Ta element in 8HERN increases the phase transition temperature above 1400 °C, which can be attributed to that the Ta/Nb co-doping at B site introduces the fluctuation of the bond strength of Ta-O and Nb-O. Secondly, compared to high-entropy rare-earth niobates, the introduction of Ta atoms at B site substantially reduce thermal conductivity (reduced by 44 %, 800 °C) with the seven components high entropy ceramic as an example. The low thermal conductivity means strong phonon scattering, which may originate from the softening acoustic mode and flattened phonon dispersion in 5–8 principal element high entropy rare earth niobium tantalates (5–8NbTa) revealed by the first-principles calculations. Thirdly, the Ta/Nb co-doping in 5–8NbTa systems can further optimize the insulation performance of oxygen ions. The oxygen-ion conductivity of 8NbTa (3.31 × 10−6 S cm−1, 900 °C) is about 5 times lower than that of 8HERN (15.8 × 10−6 S cm−1, 900 °C) because of the sluggish diffusion effect, providing better oxygen barrier capacity in 5–8NbTa systems to inhibit the overgrowth of the thermal growth oxide (TGO) of TBCs. In addition, influenced by lattice distortion and solid solution strengthening, the samples possess higher hardness (7.51–8.15 GPa) and TECs (9.78 × 10−6 K−1–10.78 × 10−6 K−1, 1500 °C) than the single rare-earth niobates and tantalates. Based on their excellent overall properties, it is considered that 5–8NbTa can be used as auspicious TBCs.

Hirshfeld surface analysis, experimental and theoretical evaluation of a new monohydrated organic salt of 2-amino-4‑hydroxy-6-methylpyrimidine (AHMP) and 4-acetamidobenzoic acid (AMBA) for nonlinear optical applications

The organic crystal (AHMP+.AMBA−) of the AHMP and AMBA organic compounds was successfully synthesized and grown by the slow evaporation solution process. The present work focuses on the crystal structure, Hirshfeld surface, spectroscopic and DFT analyses of the title salt. The crystal geometry of AHMP+.AMBA− monohydrated salt was characterized by the single-crystal XRD technique. The synthesized salt crystallizes in the triclinic crystal system and P-1 space group. The identification of the functional groups of the compound has been done by FTIR spectroscopy and DFT/B3LYP-D3/6–311++G(d,p) level of theory. Further, Hirshfeld surface mapping and its associated two-dimensional fingerprint plots predict that the O⋅⋅⋅H and H⋅⋅⋅H interactions are dominant for stabilizing the crystal structure. TG-DTA reveals the crystal is thermally stable up to 168 ºC. The optical studies have been performed by the time-dependent DFT (TD-DFT) and UV–Vis spectroscopic methods. Moreover, the Z-scan experiment has been done to obtain third-order NLO properties. Additionally, the HOMO-LUMO energy gap, MEP maps and theoretical NLO parameters have also been calculated.

Effect of vanadium doping on magnetic properties and photocatalytic activity of magnesium ferrite: Role of surface charge and dyes adsorption

Spinel magnesium ferrite nanoparticles play an important role in a variety of disciplines, particularly in environmental applications as magnetically separable photocatalysts. MgFe2-1.67xVxO4 with x = 0.0, 0.05, 0.10, and 0.20 were synthesized using the combustion method. X-ray diffraction (XRD) indicated that only the cubic spinel ferrite phase with the Fd3m space group was formed in all doped Mg-ferrite. The cell parameter increased at (x = 0.05) and thereafter dropped with increasing vanadium ion concentration. The saturation magnetization (Ms) increased from 26.181 to 28.953 with x = 0.05, then decreased with further doping. Additionally, the band gap energy (Eg) decreased with increasing v-doping; Eg for MgFe2O4 was 1.79 eV and decreased to 1.71 eV at x = 0.20. All the V-doped MgFe2O4 shows an increase in the efficiency of methyl orange photodegradation relative to undoped MgFe2O4. The boosting in photocatalytic activity of V-doped MgFe2O4 due to electron-hole separation, caused by oxygen vacancies. V-doping changes the point of zero charge of ferrite and increase the MO adsorption, consequently, enhances the photocatalytic degradation. V-doped MgFe2O4 has proved to be an effective magnetically separable and easily reusable photocatalyst withstand seven cycles of recyclability using MgFe2-1.67xVxO4 with x = 0.10, and only 4 % loss of its photocatalytic performance.

Impedance spectroscopy investigation on the electrical response and optical characteristics of novel Sr2TiZrO6 double perovskite

This study centers on the synthesis and characterization of a novel double perovskite, termed Sr2TiZrO6 (STZO), which was synthesized using the conventional solid-state reaction method and subsequently calcined at 1000 °C for 12 h. X-ray diffraction (XRD) pattern refinement confirmed the formation of the tetragonal phase Sr2TiZrO6 (space group P4mm), while both XRD and scanning electron microscope (SEM) analyses revealed that the resulting STZO displaying spherical-like grains with nanometric diameters. Thermogravimetric analysis revealed a minor weight loss attributed to the emergence of the ZrO2 phase and the formation of the STZO double perovskite. The diffuse reflectance spectroscopy (DRS) results demonstrated strong UV-light absorption, with an optical absorption onset below 400 nm. The obtained band gap for direct transitions of the STZO sample is equal to 3.26 eV. The conductance and impedance study of the STZO sample are investigated. The present properties provide crucial insights to enhance comprehension of the STZO double perovskite material, which holds promise as a viable candidate for a range of applications, such as solar cells and photodiodes.

Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right

With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.

Deciphering the Polymorphism of CaSi2: The Influence of Heat and Composition.

The Zintl phase CaSi2 is a layered compound with stacking variants known as 1P, 3R, and 6R. We extend the series by the 21R polytype formed by rapid cooling of the melt. The crystal structure of 21R-CaSi2 (space group R3̅m) was derived from HRTEM images, and the atomic positions were optimized by using the FPLO code (a = 3.868 Å, c = 107.276 Å). We explore polytype transformations by powder X-ray diffraction (PXRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), electron backscattering diffraction (EBSD), and thermal analysis. While 6R-CaSi2 is thermodynamically stable at ambient conditions, nanosized impurities of silicon stabilize 3R-CaSi2 as a bulk phase.