The crystal structures of 11 lanthanide terephthalate tetrahydrates have been refined using laboratory X-ray powder diffraction data and optimized using density functional techniques. The lattice parameters and R–O bonds exhibit expected trends based on the cation size. The R–O bond distances in the Rietveld-refined structures are similar. However, in the density functional theory (DFT)-optimized structures, the bond distances break into two distinct groups, longer and shorter R–O bonds. This indicates that the bond distance restraints imposed upon the refined structures may have a greater impact than is expected from their weights. The aromatic carboxyl groups were not completely planar, but it is known that the carboxyl groups can rotate to accommodate hydrogen bonding and coordination to the metal. Both water molecules coordinated to the lanthanides act as hydrogen bond donors, but only one of the three unique carboxyl groups acts as an acceptor.

Exact and approximate mathematical models for the effects of sample transparency on the powder diffraction intensity data are examined. Application of the formula based on the first-order approximation about the deviation angle is justified for realistic measurement and computing systems. The effects of sample transparency are expressed by double convolution formulas applying two different scale transforms, including three parameters, goniometer radius R, penetration depth μ−1, and thickness of the sample t. The deconvolutional treatment automatically recovers the lost intensity and corrects the peak shift and asymmetric deformation of peak profile caused by the sample transparency.

Environmental benign and stable kesterite Cu2ZnSnS4 (CZTS) photovoltaics provides an intriguing alternative to conventional solar cells. However, further development is required for boosting the Voc-deficit in CZTS photovoltaic to enhance the cell function. Intending to obtain high-quality CZTS powder as the basis, here we report a comprehensive study of the vacuum annealing process (including annealing temperature, duration, and heating rates) for synthesized powder with the ball-milling method, which leads to a high-quality kesterite structure. According to analysis outcomes, there are not any significant differences in structures of differently milled specimens while the optical and morphological findings exhibit distinctive results. In short, the 10 h milled powder annealed at 500 °C for 5 h with a 9 °C min−1 heating rate possesses a high-quality structure alongside the desired 1.53 eV bandgap and optimum morphological characteristics.

Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its abundance. Nevertheless, the diffraction intensities of the component phases cannot be compared with each other directly since the coherent scattering power per unit cell (or chemical formula) of each component phase is usually different. The coherent scattering power per unit cell of a crystal is well represented by the sum of the squared structure factors, which cannot be calculated directly when the crystal structure data is unavailable. Presented here is a way to approximate the coherent scattering power per unit cell based solely on the unit cell parameters and the chemical contents. This approximation is useful when the atomic coordinates for one or more of the phases in a sample are unavailable. An assessment of the accuracy of the approximation is presented. This assessment indicates that the approximation will likely be within 10% when X-ray powder diffraction data is collected over a sufficient portion of the measurable pattern.

X-ray powder diffraction data, unit-cell parameters, and space group for rivaroxaban, C19H18ClN3O5S, are reported [a = 9.010(3) Å, b = 10.986(6) Å, c = 11.230(1) Å, α = 63.439(5)°, β = 74.355(4)°, γ = 78.133(3)°, unit-cell volume V = 952.87 Å3, Z = 2, ρcal = 1.519 g cm−3, and space group P1]. All measured lines were indexed and are consistent with the P1 space group. No detectable impurities were observed.