The structure of a series of lanthanide iron cobalt perovskite oxides, R(Fe0.5Co0.5)O3 (R = Pr, Nd, Sm, Eu, and Gd), have been investigated. The space group of these compounds was confirmed to be orthorhombic Pnma (No. 62), Z = 4. From Pr to Gd, the lattice parameter a varies from 5.466 35(13) Å to 5.507 10(13) Å, b from 7.7018(2) to 7.561 75(13) Å, c from 5.443 38(10) to 5.292 00(8) Å, and unit-cell volume V from 229.170(9) Å3 to 220.376(9) Å3, respectively. While the trend of V follows the trend of the lanthanide contraction, the lattice parameter “a” increases as the ionic radius r(R3+) decreases. X-ray diffraction (XRD) and transmission electron microscopy confirm that Fe and Co are disordered over the octahedral sites. The structure distortion of these compounds is evidenced in the tilt angles θ, ϕ, and ω, which represent rotations of an octahedron about the pseudocubic perovskite [110]p, [001]p, and [111]p axes. All three tilt angles increase across the lanthanide series (for R = Pr to R = Gd: θ increases from 12.3° to 15.2°, ϕ from 7.5° to 15.8°, and ω from 14.4° to 21.7°), indicating a greater octahedral distortion as r(R3+) decreases. The bond valence sum for the sixfold (Fe/Co) site and the eightfold R site of R(Fe0.5Co0.5)O3 reveal no significant bond strain. Density Functional Theory calculations for Pr(Fe0.5Co0.5)O3 support the disorder of Fe and Co and suggest that this compound to be a narrow band gap semiconductor. XRD patterns of the R(Fe0.5Co0.5)O3 samples were submitted to the Powder Diffraction File.

The deflection (curvature) of embedded single-crystal silicon chips was investigated by rocking curve X-ray diffraction techniques at two significant manufacturing stages in the process chain of printed circuit boards with embedded components. An overview of the curvature deduction by two different approaches was presented: (1) the measurement of the variation of the rocking curve maximum as a function of the lateral sample position along a specific traverse; the slope in such a diagram is then proportional to the corresponding curvature in that direction. (2) The evaluation of the rocking curve width; here the peak width is inversely proportional to the curvature at known beam diameter, diffraction angle, and beam divergence. It was shown that the rocking curve method is applicable to determine the curvature inside single crystalline chips. Furthermore, the method is also suitable to determine the curvature of fully embedded or encapsulated chips. Additionally the absorption of the radiation in the embed medium was quantitatively discussed. The curvature of two different prepared samples was determined at temperatures up to 200 °C in a heating stage attached to the diffractometer device.

The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Norgestimate crystallizes in space group P212121 (#19) with a = 11.523 67(9), b = 16.130 72(20), c = 22.247 93(20) Å, V = 4135.56(7) Å3, and Z = 8. There are two independent molecules in the asymmetric unit, with opposite conformations of the acetate groups. Molecule 2 is 7.3 kcal mole−1 lower in energy than molecule 1, and is in the minimum energy conformation. The hydroxyimine groups form O–H⋯O hydrogen bonds to the acetate carbonyl groups, resulting in two separate C(15) chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1503.

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.

Polycrystalline compounds of Dy0.55Sr0.45Mn1−xFexO3 (x = 0.0 and 0.20) were synthesized using ceramic method and characterized by X-ray powder diffraction technique using CuKα (1.5406 Å) radiation at room temperature. All the diffraction peaks were indexed to an orthorhombic cell with space group Pnma (#62). Whole powder diffraction profile refinement was performed using GSAS package.

X-ray powder diffraction data for 5,6-dihydro-3-(4-morpholinyl)-1-[4-(2-oxo-1-piperidinyl)phenyl]-2(1H)-pyridinone, C20H25N3O3, are reported [a = 5.989(2), b = 6.669(3), c = 24.605(5)Å, α = 84.466(7)°, β = 89.859(6)°, γ = 69.074(4)°, unit-cell volume V = 913.11 Å3, Z = 2, and space group P−1]. No detectable impurities were observed.

A polycrystalline sample of Ca4ZrGe3O12 was synthesized using the nitrate–citrate method and heated at 850–1100 °C. Structural refinement based on X-ray powder diffraction data showed that the crystal structure is of the garnet type with a cubic unit-cell parameter [a = 12.71299(3) Å] and the space group Ia$\bar 3$d. The structural formula is presented as Ca3[CaZr]octa[Ge]tetraO12.

X-ray powder diffraction data, unit-cell parameters, and space group for menthyl lactate, C13H24O3, are reported [a = 5.522(6) Å, b = 11.795(8) Å, c = 17.780(6) Å, α = 50.632(3)°, β = 90.000(0)°, γ = 117.632(4)°, unit-cell volume V = 716.392(0) Å3, Z = 2, and space group P−1]. All measured lines were indexed and no detectable impurities were observed.

X-ray powder diffraction data, unit-cell parameters, and space group for deferasirox, C21H15N3O4, are reported [a = 8.821(7) Å, b = 26.798(2) Å, c = 7.540(4) Å, α = 90°, β = 94.655(2)°, γ = 90°, unit-cell volume V = 1776.7(3) Å3, Z = 4, ρcal = 1.396 g cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

X-ray powder diffraction data, unit-cell parameters, and space group for monomenthyl succinate, C14H24O4, are reported [a = 19.352(2), b = 30.015(1), c = 5.277(0) Å, α = β = γ = 90°, unit-cell volume V = 3065.1(6) Å3, Z = 8, and space group Pba2]. All measured lines were indexed and are consistent with the Pba2 space group. No detectable impurities were observed.