Ammonium nickel phosphate monohydrate (NH4NiPO4·H2O) crystal data were obtained by X-ray powder diffraction. Ammonium nickel phosphate monohydrate is orthorhombic with unit-cell parameters a = 5.566 (1) Å, b = 8.760 (2) Å, and c = 4.742 (1) Å.

The results of computer simulations of the absorption of diffracted X-rays in single-phase powders measured at cylindrical (or Debye–Scherrer capillary) geometry taking into consideration the size of the powder particles are presented. The samples are simulated by random dense packings of equal spheres. The calculations are carried out for different values of the ratio, Da, of particle size to cylinder diameter, the product, κ, of linear absorption coefficient and cylinder radius and the scattering angle 2θ. Strong deviations of the absorption factor from the values for the ideal case of very fine particles are found in the region 0≤2θ≤30°, and for medium and high values of κ,(κ≥5) and Da (Da≥0.002). The consequences for the experiment are discussed.

The crystal structures of Ca1.5Mn0.5V2O7 (I) and Ca1.5Cd0.5V2O7 (II) synthesized by the citrate method and by a conventional solid-state reaction, respectively, were determined using X-ray powder diffraction data. It was found that the compound I has a monoclinic crystal structure a = 4.88563(9) Å, b = 11.21279(22) Å, c = 5.69643(11 Å), β = 96.376(7)°, V = 310.132(10) Å3 (space group P21/c), Z = 2). Compound I has a narrow homogeneity region Ca1.5±0.1Mn0.5±0.1V2O7. The vanadate Ca1.5Cd0.5V2O7 crystallizes in the triclinic system with the parameters a = 6.66139(6) Å, b = 6.93019(7) Å, c = 7.02211(6) Å, α = 85.4404(9)°, β = 63.7505(7)°, γ = 82.5515(10)° и V = 288.201(5) Å3 (space group P$\bar 1$, Z = 2). It is one of the formulations of the primary solid solution, formed as a result of the substitution of part of the calcium cations for cadmium cations in Ca2V2O7.

A ternary compound Al3CoNd2 was synthesized and its crystal structure parameters were determined by the Rietveld refinement method based on powder X-ray diffraction data. Results show that the compound crystallizes in the MgCu2-type structure (cubic Laves C15 phase, space group $Fd\bar{3}m$), with the lattice parameter of a = 7.8424(2) Ǻ, unit-cell volume of V = 482.33 Å3, and calculated density of Dcalc = 5.90 g.cm−3. The residual factors converge to Rp = 0.1024 and Rwp = 0.1287. The reference intensity ratio value obtained experimentally is 3.03. Magnetic susceptibility measurements indicate an agreement with the Curie–Weiss law in the temperature range of 385–450 K, and paramagnetic Curie temperature of θp = 379.9 K. Both rare-earth elements and cobalt ions contribute to the paramagnetic moment. The saturation magnetic moment and magnetic hysteresis loop were measured for the Al3CoNd2 compound at various temperatures. Results show that the saturation magnetic moment value decreases with an increase in temperature and the compound becomes a ferromagnet below the Curie temperature Tc.

X-ray powder diffraction data, unit-cell parameters, and space group for a novel platinum-based anticancer complex cis-[diiodo(1R,2R)-1,2-diaminocyclo-hexane-κN,κN′] platinum(II), Pt(C6H14N2)I2, are presented [a=14.048(4) Å, b=7.588(3) Å, c=11.502(4) Å, β=98.446(5)°, space group C2, cell volume=1212.80 Å3, and Z=4]. All measured lines were indexed and are consistent with the C2 space group. No detectable impurities were observed.

The crystal structure of ivermectin hemihydrate ethanolate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ivermectin hemihydrate ethanolate crystallizes in space group C2 (#5) with a = 40.9374(10), b = 9.26951(6), c = 14.9488(2) Å, β = 73.047(1)°, V = 5426.12(8) Å3, and Z = 4. The structure consists of layers of ivermectin molecules parallel to the bc-plane. The water and ethanol molecules reside in small voids in the structure. The water molecule, the ethanol molecule, and hydroxyl groups act as donors in O–H⋯O hydrogen bonds. Several C–H⋯O hydrogen bonds were detected. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Ternary Al–Ni–Pt phase isostructural to Al28Ir9 was revealed at the Al74Ni7.2Pt18.8 composition. Its powder diffraction pattern was indexed for the space group P31c (No. 159) and lattice parameters a=12.095(8) and c= 26.922(17) Å.

The system of phosphates Ca9−xPbxHo(PO4)7 were obtained by solid-state reaction and were found to be isotypic with whitlockite-type β-Ca3(PO4)2 (polar space group R3c). The crystal structure encloses five crystallographic sites M1–M5 different in size and oxygen coordination. The unit-cell parameters were determinate using Le Bail decomposition. Rietveld method structural refining showed that Ho3+ ions are located statistically with calcium in M1 and M2 sites, while Pb2+-ions are located in the M3 site. Examination of optical second-harmonic generation evidences non-linear optical activity and confirms polar space group R3c. Structural mechanisms and dielectric features of phase transitions are strongly influenced by the exact distributions of atoms over the crystallographic sites.

The crystal structure of metolazone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Metolazone crystallizes in space group P-1 (#2) with a = 8.1976(5), b = 14.4615(69), c = 16.0993(86) Å, α = 115.009(18), β = 90.096(7), γ = 106.264(4)°, V = 1644.52(9) Å3, and Z = 4. The broad (02-1) peak at 3.42° 2θ indicates stacking faults along this direction. The crystal structure consists of alternating polar and hydrocarbon layers parallel to the ac-plane. Only one of the sulfonamide groups acts as a hydrogen bond donor. Both ring nitrogen atoms act as hydrogen bond donors, but one forms an N–H···N hydrogen bond, while the other participates in an N–H···O bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™, to replace entry 00-066-1624.

A new non-stoichiometric calcium ruthenate [Ca4−xRuO6−x with x = 1.17(1)] was synthesized by the flux growth method and characterized by the X-ray powder diffraction. The crystal structure is isostructural to the K4CdCl6 type with space group R$\bar 3$c. Unit-cell parameters are a = 9.2881(1), c = 11.1634(2) Å, V = 834.03(3) Å3, and Z = 6.

X-ray fluorescence (XRF) has been employed as one of several orthogonal means of screening materials to prevent counterfeit and adulterated products from entering the product stream. We document the use of principal component analysis (PCA) of XRF data on compositionally similar and dissimilar stainless steels for the purpose of testing the feasibility of employing XRF spectra to parse and bin these alloys as the same or significantly different alloy materials. The results indicate that XRF spectra can separate and assign alloys via PCA, but that important corrections for detector drift and scaling must be performed in order to achieve valid results.

Two different crystalline structures corresponding to a zinc adipate and a zinc succinate were determined combining: X-ray powder and single-crystal diffraction, infrared spectroscopy, thermal analysis, and true densities experiments. The zinc succinate crystal structure was determined by single-crystal X-ray diffraction. This compound crystallizes in the orthorhombic space-group Cccm with unit-cell parameters a = 4.792(1) Å, b = 21.204(6) Å, c = 6.691(2) Å, V = 679.8(3) Å3, and Z = 8. Zinc adipate crystal structure was refined from the laboratory X-ray powder diffraction data by the Rietveld method. It crystallizes in the monoclinic space group P2/c with unit-cell parameters, a = 16.2037(17)Å, b = 4.7810(2)Å, c = 9.2692(6)Å, β = 90.329(3)°, V = 718.07(9) Å3, and Z = 4. The thermal expansion of it was estimated in 5.40 × 10−5 K−1. This contribution is a step on the way to systematize the regularities in the coordination diversity between linear dicarboxylates and transition metal–inorganic buildings units of metal–organic frameworks.

A deconvolutional method for preprocessing powder diffraction data has been improved. The cumulants of instrumental aberration functions of Bragg-Brentano (Parrish) diffractometer calculated up to the fourth order are presented. The treatments of axial-divergence aberration and the effective spectroscopic profile of the source X-ray have been simplified from those used in previous methods. The current method has been applied to powder diffraction data collected with a Cu-target X-ray tube, used over 20 years, and a Ni-foil Kβ filter.

Precipitation of secondary intermetallic phases in aluminium alloy Al7075 sintered by spark plasma sintering method from powders milled at room and cryogenic temperature was studied by X-ray powder diffraction. Deformation energy stored during cryogenic milling influences the precipitation in Al7075 alloy. High temperature X-ray diffraction experiment revealed the potential for further precipitation strengthening of samples prepared by spark plasma sintering of milled powders. It was established that the correction of absorption edge of metal Kβ-line filter used for laboratory sources greatly enhances the precision of quantitative Rietveld analysis as well as the determination of precipitates’ crystallite sizes.