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.

Wide angle X-ray powder diffraction data from unoriented and uniaxially oriented films of high-density polyethylene were analyzed by the Rietveld whole pattern profile fitting technique. A Voigt function was used to model the profile and extract crystallographic information such as the unit cell dimensions, crystallite size and strain, and degree of orientation. The analysis revealed that the technique was efficient in providing not only accurate unit cell dimensions without an internal standard, but also crystallite size and strain information. The oriented films were also successfully modeled with this technique.

A new phase in the system BaO-MnO-SiO2 obtained by a pyrosynthetic method has been investigated using selected area electron diffraction (SAED), electron probe microanalysis (EPMA), and X-ray powder diffraction. The lattice parameters and a possible space group of the phase with a general composition BaMnSiO4 were determined as follows: a=5.370(2), b=18.447(7), c=8.498(5) Å, Z=8, Space Group Pmc21.

We reported the surface morphology and electrical property of super-thin Pt films, ∼2 nm thick, deposited on 6H-SiC (0001) substrates and subsequently annealed from 400 to 1000 °C. The surfaces of the films were found to have a feature of islands growth, and the sizes of the islands increased with increasing annealing temperature. Free carbon, produced by selective reactions between Pt and SiC, diffused toward the top surface across the product layers due to low solubility and composition gradient of carbon throughout the reaction zone. A dramatic change of electrical conductivity of the films was observed. A mechanism analysis reveals that the origin came from the contribution of aggregation of islands on the surface and formation of Pt silicides and a thin layer of crystalline graphite.

Atomistic copper nanocrystals were investigated via Molecular Dynamics (MD) under hydrostatic pressure to probe the relationship between applied load and structure deformation. The corresponding X-ray powder diffraction patterns were generated from the atomic coordinates. The analysis followed both the traditional Williamson-Hall approach based on pseudo-Voigt fitting and an alternative, more accurate method able to derive the integral breadths without applying a fitting. The Williamson-Hall results show discrepancies not fully associated with an issue of fitting.

Diffraction of high-energy synchrotron radiation with wavelengths in the range of 0.1 Å, provided by the beamline BW5 at HASYLAB in Hamburg, was used to measure textures (orientation distribution) and microstructures (spatial distribution) of the crystallites in various polycrystalline materials. In order to achieve extremely high angular-combined with very high lateral resolution a continuous sweeping technique with an area detector was employed. This technique “images” three different types of two-dimensional sections and projections of the six-dimensional orientation–location space onto the area detector. In many cases the orientations and locations of all individual grains of the sample can thus be seen simultaneously. The high penetration depth of this radiation in the range of several centimeters (comparable with that of neutrons) allows investigating big or capsulated samples. Examples are given of grain-resolved recrystallization textures, a soldering seam, a filled beverage can, and the orientation distribution of kamacite lamellae in an iron meteorite, elucidating the orientation relationship of the γ→α transformation in iron.

X-ray powder diffraction data for 5-Chloro-N-(4-nitrophenyl)pentanamide, C11H13ClN2O3, are reported [a = 8.036(4) Å, b = 15.972(5) Å, c = 9.829(5) Å, α = 90°, β = 104.227(2)°, γ = 90°, V = 1222.98 Å3, Z = 4, ρx = 1.3941 g cm−3 and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

Botallackite, Cu2(OH)3Cl, from the Botallack mining area in Cornwall, United Kingdom, has been reinvestigated regarding physical, optical, chemical, and X-ray powder diffraction data. It forms emerald-green tabular crystals slightly elongated along [010] with {001} (dominant), {100}, {010}, and {011}. Botallackite is biaxial positive, 2V=70(2)°, the optical orientation is Y∧c 22(2)° (in obtuse β), Z=b. Electron-microprobe analyses gave CuO 73.26, ZnO 0.22, Cl 16.80, H2O (calc) 12.37, total 102.65, less O=Cl 3.79, total 98.86 wt %, corresponding to the empirical formula Cu1.99Zn0.01(OH)2.97Cl1.03 (based on four anions). Unit cell parameters refined from X-ray powder diffraction data are a 5.7155(5), b 6.1255(6), c 5.6336(4) Å, β 93.090(8), V 196.95(2)Å3,Z=2.

This paper presents a nondestructive measurement technique for the determination of the film thicknesses of Co and SmCo based magnetic films deposited by sputtering on single-crystal silicon (100) substrates. X-ray diffraction of Cu Kα radiation has been used to measure the intensity of the (400) reflection from bare silicon substrates and as attenuated by sputter coated Co and SmCo based films on Si substrates. A four-axis research diffractometer allowed the substrate orientation to be fine adjusted to maximize the (400) diffraction intensity. The thickness of SmCo based films was in a range from 0.05 to 5 μm. Co film thicknesses on Si could be measured to a few tens of nanometers. The accuracy of the thickness measurements depends on the effective mass attenuation coefficient of the film material. For the materials considered, the thicknesses determined by the X-ray attenuation method agree within at least several percent to values determined by other methods.

The method described in this paper is a strict protocol for X-ray diffraction (XRD) analysis of mineral phases found in soils. Its application is not restricted to soils and is an attempt to standardize XRD sample preparation and analysis. The protocol requires the particle size of the < 2 mm - 0.002 mm fraction be reduced to 0.002 mm before analysis. In die qualitative section, the clay fraction ( < 0.002 mm particle size) is prepared as oriented slides. The suspended clay fraction is saturated with ethylene glycol, K +, and Mg+2; pipeted; air-dried; heat-treated at 110°C, 350°C, and 550°C; and X-rayed at each step in order to properly identify the clay minerals. In the quantitative section, the method employs a matrix-flushing agent, corundum (Al2O3). The corundum acts also as an internal standard, a calibration standard, and a reference standard. The suspended clay fraction is freeze-dried and corundum is added to each sample. Randomly oriented powder mounts are prepared from the < 2 mm - 0.002 mm fraction, and the < 0.002 mm fraction, and X-rayed. A series of reference standards are prepared based on the existing mineralogy, corundum is added, and each mixture is X-rayed. The software integrates the area under specific peaks (chosen for intensity and no overlap) in each sample, calculates the reference intensity ratios (RIRs) and calculates the percentage of each mineral based on the equation of Chung (1974). The attention to detail allows documentation and verification of the results yielding data of known quality.

The crystal structure of a new hafnium oxyhydroxide obtained by an ion-exchange reaction from a Li2HfO3 precursor has been solved by a direct method and refined using Rietveld full profile fitting based on X-ray powder diffraction data. HfO(ОН)2 crystallizes in a P21/c monoclinic unit cell (a = 5.5578(5) Å, b = 9.0701(10) Å, c = 5.7174(5) Å, β = 119.746(5)°); its structure can be described as a framework formed by edge-sharing HfO6 octahedra connected to each other via vertices. In addition, an analysis of the atomic pair distribution function obtained using synchrotron radiation was used to confirm the model and to describe fine-structure features.

Neutron diffraction studies of the La0.5Ba0.5CoO2.8 at the different temperatures has been performed. This solid solution crystallizes in the cubic structure (Pm3m space group) and exhibits below TN ~ 250K G-type antifferomagnetic ordering. Applied pressure suppresses magnetic ordering. Anomalous changes of the lattice parameters under pressure have been found.

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.

Powder X-ray diffraction data for Ba12Cl5F19 are reported. The cell is hexagonal (space group P6¯2m, Z=1), with a=14.0856(3) Å and c=4.2733(2) Å.

The crystal structure of rivastigmine hydrogen tartrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rivastigmine hydrogen tartrate crystallizes in space group P21 (#4) with a = 17.538 34(5), b = 8.326 89(2), c = 7.261 11(2) Å, β = 98.7999(2)°, V = 1047.929(4) Å3, and Z = 2. The un-ionized end of the hydrogen tartrate anions forms a very strong hydrogen bond with the ionized end of another anion to form a chain. The ammonium group of the rivastigmine cation forms a strong discrete hydrogen bond with the carbonyl oxygen atom of the un-ionized end of the tartrate anion. These hydrogen bonds form a corrugated network in the bc-plane. Both hydroxyl groups of the tartrate anion form intramolecular O–H⋯O hydrogen bonds. Several C–H⋯O hydrogen bonds appear to contribute to the crystal energy. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1501.

New salts of barium with dicarboxylic acids (glutaric, adipic, pimelic, suberic, sebacic, and dodecanedioic) were synthesized and characterized by powder diffraction techniques. In addition to the basic crystallographic data and chemical analyses of barium glutarate hexahydrate {1}, barium adipate {2}, barium pimelate {3}, barium disuberate {4}, barium sebacate {5}, and barium dodecanedioate {6}, the processes of their thermal decomposition were investigated by XRPD. All the compounds decompose to barium carbonate at temperatures between 400 and 500 °C.

The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space group P21/c (#14) with a = 8.39049(3), b = 13.89687(4), c = 16.03960(6) Å, β = 90.9344(3)°, V = 1869.995(11) Å3, and Z = 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form a R2,2(8) pattern which, along with C1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.