The crystal structure of type I clathrate Ba8Ni4Ge42 has been determined using neutron powder diffraction, transmission electron microscopy (TEM, for possible superlattice), and extended X-ray absorption fine structure (EXAFS) measurements. Ba8Ni4Ge42 is cubic with the space group Pmn and unit-cell parameter a = 10.6769(2) Å (Dx = 5.988 g cm−3). The structure combines two different types of polyhedra: the dodecahedron (Ge20, 20-atom cage with 12 pentagonal faces) and the tetrakaidecahedron (Ge24, 24-atom cage with 12 pentagonal and 2 hexagonal faces). Each unit cell contains two Ge20 dodecahedra and six Ge24 tetrakaidecahedra. The Ge20 dodecahedra are linked via the interstitial 6c positions. The framework structure is formed by a tetrahedrally bounded network of Ge atoms, whereas Ba atoms reside inside the Ge20 and Ge24 cavities at the 2a and 6d crystallographic positions, respectively. Ni atoms exclusively occupy the 6c positions located on the hexagonal faces of the larger tetrakaidecahedra; no Ni atoms are found in the smaller dodecahedra that consist of pentagonal faces. A local structure study using EXAFS supports the coexistence of Ge and Ni on the 6c site. Electron diffraction in TEM reveals no detectable Ge/Ni ordering.

Powder diffraction data are presented for 3,4-methylenedioxymethylamphetamine hydrochloride monohydrate, the hydrated form of MDMA.HCl, the drug of abuse commonly known as Ecstasy. Samples of pure MDMA.HCl were recrystallized from a variety of solvents, and powder diffraction patterns of the resulting products recorded. Data were collected at room temperature using iron-filtered CoKα radiation.

The thicknesses and oxygen concentration of tantalum oxide (TaO) and hafnium oxide (HfO) films, prepared by magnetron sputtering Ta and Hf in oxygen onto heated silicon (100) substrates, were measured by three different techniques. The first method uses X-ray reflectivity, which yields a thickness value independent of the film composition. The second method uses the simultaneous measurement of Ta and Hf fluorescence counts. For these <200-nm-thick films there is very little matrix effect so that the Ta and Hf fluorescence counts are expected to, and are observed to, increase linearly with the film thickness. The third method uses the attenuation of the Si Kα X-ray line from the underlying Si excited by a glancing incident X-ray beam for measurement. The TaO and HfO films were observed to grow for the sputtering conditions employed, in an initial mode characterized by a high mass absorption times density product and then grow as characterized by a lower mass absorption times density product. This change over occurred for the HfO films, at a film thickness of 13 nm. The change over occurred for the TaO films at a film thickness of 23 nm. Pure Ta and Hf films were also made by magnetron sputtering from Ta and Hf targets in argon. All X-ray measurements, including the reflectivity measurements, were made, with the addition of an X-ray fluorescence detector, using a Panalytical MRD system.

The effectiveness of different routes of equal channel angular pressing (A, Bc, and C) is studied for commercially pure copper. The stored energy and the activation energy of recrystallization for the deformed samples were quantified using differential scanning calorimetry and X-ray diffraction line profile analysis. Results of the study revealed that the dislocation density and the stored energy are higher in the case of route Bc deformed sample. The activation energy for recrystallization is lower for route Bc.

The manufacture of ultra-large scale integration technology can impose significant strain within the constituent metallization because of the mismatch in coefficients of thermal expansion between metallization and its surrounding environment. The resulting stress distributions can be large enough to induce voiding within Cu-based metallization, a key reliability issue that must be addressed. The interface between the Cu and overlying capping layers is a critical location associated with void formation. By combining conventional and glancing-incidence X-ray diffraction, depth-dependent stress distributions that develop in Cu films and patterned features are investigated. In situ annealing and as-deposited measurements reveal that strain gradients are created in capped Cu structures, where an increased in-plane tensile stress is generated near the Cu/cap interface. The interplay between plasticity in Cu and the constraint imposed by capping layers dictates the extent of the observed gradients. Cu films possessing caps deposited at temperatures where Cu experienced only elastic deformation did not exhibit depth-dependent stress distributions. However, all capped Cu samples exposed to temperatures that induce plastic behavior developed greater tensile stress at the Cu/cap interface than in the bulk Cu film after cooling, representing a clear concern for the mitigation of metallization voiding.

Methods of chemical preparation and XRD data are reported for four cyclotriphosphates associated with barium alone and with ammonium and thallium. These phosphates are Ba3(P3O9)2·4H2O, BaNH4P3O9·2H2O, BaTlP3O9·2H2O, and BaTlP3O9·Ba3(P3O9)2·4H2O was prepared by the direct method of chlorures, BaNH4P3O9·2H2O and BaTlP3O9·2H2O by the method of ion-exchange resin, and BaTlP3O9 by total dehydration of BaTlP3O9·2H2O. Ba3(P3O9)2·4H2O is monoclinic, space group P21/n, Z = 4, with a = 7.546(3), b = 12.105(4), c = 11.649(4) Å, β = 100.340(3)°, V = 1046.8(2) Å3, M(20) = 81, and F(20) = 117(0.003 419, 50). BaNH4P3O9·2H2O is monoclinic, space group P21/n, Z = 4, with a = 7.547(1), b = 12.065(1), c = 11.697(1) Å, β = 101.111(1)°, V = 1045.1(3) Å3, M(20) = 9 (AV.EPS = 0.000 116 9), and F(20) = 14(0.0287 06, 53). BaTlP3O9·2H2O is monoclinic, space group P21/n, Z = 4, with a = 7.546(3), b = 12.105(4), c = 11.649(4) Å, β = 100.340(3)°, V = 1046.8(2) Å3, M(20) = 81, and F(20) = 117(0.003 419, 50). BaNH4P3O9·2H2O and BaTlP3O9·2H2O are isostructural. BaTlP3O9 is orthorhombic, space group P212121, Z = 4, with a = 11.086(2), b = 12.283(2), c = 5.786(1) Å, V = 787.9(4) Å3, M(20) = 10 (AV.EPS = 0.000 116 9), and F(20) = 14(0.026 955, 56).

X-ray powder diffraction data, unit-cell parameters, and space group for a novel platinum-based anticancer complex cis-[dibromo(1R,2R)-1, 2-diaminocyclohexane-κN, κN′]platinum(II), cis-Pt(C6H14N2)Br2, are presented [a = 11.862(4) Å, b = 7.222(3) Å, c = 13.353(2) Å, β = 97.813(7)°, cell volume V = 1133,36 Å3, Z = 4, space group P21]. All measured lines were indexed and are consistent with the P21 space group. No detectable impurities were observed.

X-ray powder diffraction data, unit-cell parameters, and space group for a novel platinum-based anticancer complex, Pt(C6H10N2)Br2, are presented [a = 10.049 (1) Å, b = 9.240 (2) Å, c = 11.497 (2) Å, β = 101.945 (3)°, unit-cell volume V = 1044.41 Å3, Z = 4, and space group P21/c]. All the measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

High-resolution powder X-ray diffraction and density functional plane wave pseudo-potential techniques have been used to obtain an optimized structural model of silver arachidate, [Ag(O2C(CH2)18CH3]2. The unit cell is triclinic, space group P-1 with cell dimensions of a = 4.1519(10) Å, b = 4.7055(10) Å, c = 53.555(4) Å, α = 89.473(15)°, β = 87.617(5)° and γ = 76.329(5)°. The structure is characterized by an 8-membered ring dimer of Ag atoms and carboxyl groups joined by four-member Ag–O rings with fully extended zigzag side chains, giving rise to one-dimensional chains along the b-axis.

The International Centre for Diffraction Data has a colorful history, starting as a small task group of involved and interested scientists and progressing through a number of evolutionary steps that were required to deliver scientific products and services globally. The results of these efforts can be found in numerous scientific publications that focus on basic physics, method development, and analyses of the material identification of solid-state materials. This article examines the evolution of the organization through its members and employees.

X-ray powder diffraction data, unit-cell parameters, and space group for the holmium nitrate pentahydrate Ho(NO3)3•5H2O are reported [a = 6.642(8) Å, b = 9.55(2) Å, c = 10.56(2) Å, α = 63.672(1)°, β = 84.622(2)°, γ = 76.085(2)°, unit-cell volume V = 582,74 Å3, Z = 2, space group P-1]. Ho(NO3)3•5H2O is isostructural with ytrium nitrate pentahydrate (PDF 01-75-2104) (ICDD, 2011). All measured lines were indexed and are consistent with the P-1 space group. No detectable impurities were observed.

The N-benzyl-6-chloro-4-(4-methoxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline derivative (chemical formula: C24H24ClNO) was obtained from cationic imino Diels–Alder reaction catalyzed by BF3.OEt2. Molecular characterization was performed by 1H and 13C NMR, Fourier transform-infrared and gas chromatography-mass spectrometry. The X-ray powder diffraction (XRPD) pattern for the new compound was analyzed and found to be crystallized in an orthorhombic system with space group Fdd2 (No. 43) and refined unit-cell parameters a = 33.053(7) Å, b = 41.558(9) Å, c = 5.841(1) Å and V = 8023(2) Å3.

Graphite oxide (GO) is generated by treating graphite with strong oxidizers. GO retains the structure of graphite, but does so with a larger and irregular basal plane spacing. The oxidation of graphite results in the formation of epoxide groups, as well as C–OH and COOH groups. It is the presence of some of these moieties that allows GO to be dispersed in water, allowing for its use in waterborne formulations. Although GO does not possess the electrical properties of single-sheet graphene, it can be swelled in water, which allows for intercalation of hydrophilic polymer between GO sheets, resulting in a composite that can be coated to produce a continuous film. After coating it may be possible to chemically convert GO to a reduced graphite oxide (r-GO) with improved electrical conductivity. X-ray diffraction (XRD) is ideally suited to evaluate GO–polymer composite samples for evidence of intercalation or exfoliation of GO. Examples of GO–polymer analysis by XRD are presented, along with results that demonstrate the effect of relative humidity (RH) on neat GO. Knowing the ambient RH during XRD data collection was found to be important to correctly assess the extent of polymer intercalation within the GO lattice.

X-ray powder diffraction data, unit-cell parameters, and space group for a new chiral Kemp's acid diamide, C21H26N2O3, are reported [a = 16.061(4) Å, b = 14.340(5) Å, c = 8.361(2) Å, β = 97.678(4)°, unit-cell volume V = 1908,54 Å3, Z = 4, and space group P21]. All measured lines were indexed and found to be consistent with the P21 space group. No detectable impurity was observed.

X-ray powder diffraction data, unit-cell parameters and space group for trimethylene carbonate, C4H6O3, are reported [a = 6.145(1) Å, b = 11.328(3) Å, c = 6.900(2) Å, β = 99.067(4)°, unit-cell volume V = 474.33 Å3, Z = 4 and space group P21/n]. All measured lines were indexed and are consistent with the P21/n space group. No detectable impurity was observed.

The compound O-acryloylated 2,3-dihydrobenzo[b]furan-5-ol (2) described in the title (chemical formula C19H18O4) was synthesized through the acryloylation reaction in anhydrous dichloromethane from the corresponding trans-2-(4-methoxyphenyl)-3-methyl-2,3-dihydrobenzo[b]furan-5-ol derivative (1), an adduct easily obtained using the Lewis acid-promoted formal [3 + 2] cycloaddition reaction. Molecular characterization was performed by Fourier Transform-Infrared (FT-IR), Gas Chromatography-Mass Spectrometry (GC-MS), 1H and 13C NMR and crystallographic characterization was carried out by X-ray diffraction (XRD) of polycrystalline samples. The title compound crystallized in a monoclinic system and unit-cell parameters are reported [a = 8.067(2) Å, b = 8.803(2) Å, c = 22.405(5) Å, β = 91.62(3)°, unit-cell volume V = 1590.7(6) Å3 and Z = 4]. All measured lines were indexed with the P21/c (No. 14) space group.

Multivariate statistical analysis (MSA) is applied to the extraction of chemically relevant signals acquired with a micro-X-ray fluorescence (μ-XRF) mapping (full-spectral imaging) system. The separation of components into individual histograms enables separation of overlapping peaks, which is useful in qualitatively determining the presence of chemical species that have overlapping emission lines, and holds potential for quantitative analysis of constituent phases via these same histograms. The usefulness of MSA for μ-XRF analysis is demonstrated by application to a geological rock core obtained from a subsurface compressed air energy storage (CAES) site. Coupling of the μ-XRF results to those of quantitative powder X-ray diffraction analysis enables improved detection of trace phases present in the geological specimen. The MSA indicates that the spatial distribution of pyrite, a potentially reactive phase by oxidation, has low concentration and thus minimal impact on CAES operations.