Powder X-ray diffraction (XRD) data were collected for Pr0.7Ba0.3MnO3. This sample was prepared using the conventional solid state reaction by mixing Pr6O11, Mn2O3, and BaCO3 up to 99.9% purity at 1400 °C in air for 60 h. XRD analysis using the Rietveld method was carried out and it was found that this manganite sample has orthorhombic symmetry with Pnma space group. The lattice parameters are found to be a=5.4900 Å, b=7.7578 Å, and c=5.5227 Å.

The structure of a new iodate, (LiFe1/3)(IO3)2, has been determined. The new compound has a hexagonal structure with the lattice parameters a=5.4632(2) Å, c=5.0895(6) Å, Z=1. The density is 4.70 g cm−3. Rietveld refinement confirms that the compound has a space group of P63 (173). Fe and Li atoms randomly distribute on the 2a cation site.

Thirteen isotypic tellurates having the stoichiometries MIBaNbTe2O9 and BaNbTe2O9, with MI = Li,Na,K,Rb,Ag and MII = Mg,Ca,Sr,Ba,Cu,Zn,Cd,Pb, have been synthesized by solid state reaction. Single crystals of KBaNbTe2O9 were obtained. The compounds crystallize in the orthorhombic space group P212121 [19]. Unit-cell parameters for the 13 compounds and powder diffraction patterns for three representative compounds, KBaNbTe2O9, Ba1.5NbTe2O9 and Cd0.5BaNbTe2O9, are given.

Described is an improved Gandolfi camera which overcomes the disadvantages of the adjustment procedure of the conventional instrument. The basic principle of the new construction is the introduction into a camera of a complete goniometer head as sample holder with two 45° rotation axes. Particular advantages of the modified Gandolfi camera are a simple and time saving centering technique as well as convenient combination possibilities of powder and single crystal investigations.

The structure of Cs2AlF5 obtained by thermal dehydration of Cs2AlF5•H2O is determined ab initio from powder diffraction data, space group Pmn21, a = 6.36216 (17) Å, b = 12.7523 (4) Å, c = 11.4102 (3) Å, and Z = 6. Contrarily to most A2MF5 compounds presenting MF5cis or trans-chains of corner-sharing MF6 octahedra, Cs2AlF5 is characterized by the rare occurrence of the face-sharing anion Al2F93− combined with an isolated AlF63− octahedron, the sum leading to Al3F156−. The structure of Cs3Al2F9 [space group P63/mmc, a = 6.2535 (2) Å, c = 14.7193 (6) Å, Z = 2] is confirmed to be isostructural with Cs3Fe2F9, built up from the same M2F93− dimers (M = Fe, Al). Both crystal structures are optimized by energy minimization density funtional theory (DFT) in the solid state using a hybrid PBE0 functional, and their relations with the hexagonal perovskites and elpasolites are discussed.

X-ray powder diffraction data, unit-cell parameters, and space group for calcium(II)–naproxen complex, C28H26CaO6·2H2O, are reported [a = 36.918(2) Å, b = 5.655(6) Å, c = 12.505(6) Å, β = 91.263(2)°, cell volume V = 2610.47 Å3, Z = 4, and space group C2]. All measured lines were indexed and are consistent with the C2 space group. No detectable impurities were observed.

The new ternary compound of Al2Cu3Gd was prepared by melting with stoichiometric composition in an electric arc furnace. The X-ray powder diffraction data of Al2Cu3Gd have been collected by the Rigaku Smart Lab X-ray powder diffractometer. The Rietveld refinement method had been used to study the crystal structure of Al2Cu3Gd. The results showed that the Al2Cu3Gd, new compound have the hexagonal structure, space group P6/mmm (No. 191) with a = 5.1822 (1) Å, c = 4.1566 (1) Å, V = 96.67 Å3, Z = 1, and the density is 6.62 g cm−3, and the intensity ratio reference intensity ratio is 1.29.

X-ray reference powder patterns and structures have been determined for a series of cobalt-, nickel- and zinc-containing niobates, Co(NixZn1−x)Nb4O12 (x = 0.2, 0.4, 0.6, 0.8). The Co(NixZn1−x)Nb4O12 series crystallize in the space group of Pbcn, which is of the disordered columbite-type structure (α-PbO2). The lattice parameters range from a = 14.11190(13) to 14.1569(3) Å, b = 5.69965(6) to 5.71209(13) Å, c = 5.03332(5) to 5.03673(11) Å, and V = 404.844(8) to 407.296(17) Å3 from x = 0.8 to 0.2, respectively. Co(NixZn1−x)Nb4O12 contains double zig-zag chains of NbO6 octahedra and single chain of (Ni,Zn,Co)O6 octahedra run parallel to the bc-plane. Within the same chain the NbO6 octahedra share edges, while the adjacent NbO6 chains are joined to each other through common oxygen corners. These double NbO6 chains are further linked together along the [100]-direction through another (Co,Ni,Zn)O6 units, via common oxygen corners. The edge-sharing (Co,Ni,Zn)O6 also forms zig-zag chains along the c-axis. Powder X-ray diffraction patterns of this series of compounds have been submitted to be included in the Powder Diffraction File.

New quenched-in face-centred cubic fluorite-type materials were synthesised in the Bi2O3–Yb2O3–PbO system. After annealing in air at 500 °C for up to 200 h, each material underwent a conductivity-lowering structural transformation, thus making them unsuitable for use as solid electrolytes in solid-oxide fuel cells. For example, (BiO1.5)0.80(YbO1.5)0.17(PbO)0.03 underwent a fluorite- to Bi17Yb7O36-type orthorhombic transformation, indicative of long-range cation ordering, and (BiO1.5)0.80(YbO1.5)0.11(PbO)0.09 underwent a fluorite- to β-Bi2O3-type tetragonal transformation, indicative of long-range 〈001〉 oxide-ion vacancy ordering.

X-ray powder diffraction data, unit-cell parameters, and space group for tectoridin, C22H22O11, are reported [a = 13.577 (2) Å, b = 10.466 (8) Å, c = 9.454 (7) Å, α = 85.709 (4)°, β = 94.855 (3)°, γ = 101.485 (3)°, unit-cell volume V = 1309.50 Å3, Z = 2, ρ = 1.179 × 103 kg m−3, and space group P1]. No detectable impurity was observed.

Pb0.88 Ln 0.08TiO3 ferroelectric system, where Ln = La, Sm, Eu, and Dy, has been characterized using Scanning Electron Microscopy, Raman spectroscopy, and X-ray diffraction experiments. Softening of the lowest transverse optical phonon mode E (1TO) was evaluated as a function of the rare earths’ ionic radius suggesting partial occupation of lanthanide ions at the A and B sites of the perovskite structure. Using Rietveld refinements, it has been established a higher incorporation of Ln3+ ions into the A sites of the perovskite structure than that of the B sites for the studied ceramics. The occupation at B sites increases slightly with the decreases of the ionic radii of the lanthanides.

X-ray powder diffraction data, unit-cell parameters, and space group for alogliptin benzoate, C18H21N5O2·C7H6O2, are reported [a = 28.8260(8) Å, b = 9.9654(4) Å, c = 8.1477(8) Å, α = 90, β = 90, γ = 90°, unit-cell volume V = 2340.57 Å3, Z = 4, ρcal = 1.3097 g cm−3, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group, No detectable impurities were observed.

Tungsten (W) films have many applications in the semiconducting industry for sensor technology. Deposition conditions can significantly impact the resulting W films in terms of the phases present (α-BCC or β-A12), microstructural grain orientation (texture), and residual strain. Tilt-A-Whirl methodology has been employed for the evaluation of a W film showing both texture and residual strain. Sin2(ψ) analysis of the film was performed to quantify the strongly tensile in-plane strain (+0.476%) with an estimated in-plane tensile stress of ~1.9 GPa. The 3D dataset was also evaluated qualitatively via 3D visualization. Visualization of 3D texture/strain data poses challenges due to peak broadening resulting from defocusing of the beam at high ψ tilt angles. To address this issue, principal component analysis (PCA) was employed to diagnose, model, and remove the broadening component from the diffraction data. Evaluation of the raw data and subsequent corrected data (after removal of defocusing effects) has been performed through projection of the data into a virtual 3D environment (via CAD2VR software) to qualitatively detect the impact of residual strain on the observed pole figure.

The Schiff base N1,N2-di(2-hydroxy)benzylidenebenzene-1,2-di-imine was prepared from salicylaldehyde and 1,2-diaminobenzene by reflux in ethanol for 6 h obtaining an orange crystalline solid. The Schiff base solid was separated by filtration and washed with ethanol and ethylic ether, and finally, it was dried in a vacuum system for 2 h. The X-ray powder diffraction pattern for this new compound showed that the crystalline compound belongs to the monoclinic system and space group P21/c (No. 14) with refined unit-cell parameters a = 5.9672 (7) Å, b = 16.561 (1) Å, c = 16.337 (2) Å, β = 91.41° (1). The volume of the unit cell is V = 1614.1 (2) Å3.

The crystal structure of bisoprolol fumarate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Bisoprolol fumarate Form I crystallizes in space group P-1 (#2) with a = 8.165 70(5) Å, b = 8.516 39(12) Å, c = 16.751 79(18) Å, α = 89.142(1)°, β = 78.155(1)°, γ = 81.763(1)°, V = 1128.265(10) Å3, and Z = 2. The neutral side chain of the bisoprolol cation is probably disordered. The cation and anion are linked by N–H⋯O and O–H⋯O hydrogen bonds. The cations are also linked by N–H⋯O hydrogen bonds. The result is alternating layers of hydrophilic and hydrophobic layers parallel to the ab-plane. The density of the structure is relatively low at 1.130 g cm−3, but there are no obvious voids in the structure. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1625.