Please note the copyright statement should read: Her Majesty the Queen in Right of Canada, as represented by the Minister of National Defence, [2010]. © Sa Majesté la Reine (en droit du Canada), telle que représentée par le ministre de la Défense nationale, [2010].

The structure of bethanechol chloride C7H17ClN2O2 is solved from conventional X-ray powder diffraction data in direct space [monoclinic unit cell with a=8.8749(3) Å, b=16.4118(7) Å, c=7.1373(3) Å, β=93.803(1)°, V=1037.29(7) Å3, Z=4, and space group P21/n]. The existence of a second orthorhombic closely related form is discussed.

Amino acids often cocrystallize with water molecules, which make them pseudopolymorphs of their anhydrous forms. In this work, we discuss in detail the hydrogen bond patterns in anhydrous L-proline and DL-proline and its pseudopolymorphic forms: L-proline monohydrate and DL-proline monohydrate. For this propose, the crystal structure of L-proline anhydrous was determined from synchrotron X-ray powder diffraction data and refined using the Rietveld method. Special emphasis is given to the role played by the water molecule in the hydrogen bond network observed in the crystalline structures.

Compound from the solid-solution NdSrNi1−xCrxO4−δ, 0≤x≤1, has been prepared using conventional solid-state method and was characterized by X-ray powder diffraction. The NdSrNi0.5Cr0.5O4−δ sample shows the adoption of the K2NiF4-type structure based on the tolerance factor calculation. X-ray diffraction analysis using the Rietveld method was carried out and it was found that NdSrNi0.5Cr0.5O4−δ compound crystallizes in tetragonal symmetry with space group I4/mmm. The lattice parameters are found to be at room temperature, a=3.8012(3) Å and c=12.4812(1) Å. For X-ray diffraction data, the reliability factors are RB=0.034, Rwp=0.089, , and χ2=1.17. Bond-valence sum calculations were performed for nickel and chromium. The changes in unit-cell parameters are discussed in terms of oxygen stoichiometry and transition metal (3d) oxidation state from the perspective of the Brown bond-valence sum calculation theory.

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

X-ray powder diffraction data for CuGa0.15In0.85Se2 and CuGa0.50In0.50Se2 are reported. Indexing of the X-ray diffraction powder pattern and the Rietveld refinement confirmed that these compounds crystallize in the tetragonal crystal system, with space group I-42d (No. 122) and lattice parameters of a=5.7528(2) Å and c=11.5225(3) Å for CuGa0.15In0.85Se2 and a=5.6847(1) Å and c=11.2817(1) Å for CuGa0.50In0.50Se2. The CuGaxIn1−xSe2 system presents the chalcopyrite type crystal structure (CuFeS2) and corresponds to two stacked zinc-blende unit cells. The metal atoms Cu, In, and Ga are regularly ordered in the unit cell. Every Se atom is tetrahedrally bonded to two Cu and two In and Ga atoms.

Laboratory X-ray powder diffraction was applied to investigate the pigments used by medieval artists in Ruthenian-Byzantine frescoes in the royal Wawel Cathedral in Krakow (Poland). It was found that red fragments contained cinnabar (PDF 06-0256), yellow contained goethite (PDF 29-0713), and blue pieces contained azurite (PDF 02-0153). The green pigment, quite difficult to identify, was finally established as green earths—pigments commonly used in Byzantine wall paintings. Calcite (PDF 24-0027) was detected in all the samples. Small amounts of quartz (PDF 46-1045) in the plaster samples were also detected. The absence or presence of only minute amounts of quartz is a characteristic feature of the Ruthenian-Byzantine frescoes. Malachite was not detected in the green parts of the frescoes, in contrast to earlier investigations of wall paintings in Poland. Experimental details and the results obtained in this study are described and discussed.

In this work synchrotron radiation X-ray diffraction technique was successfully applied for the analysis of pigments found in excavation at Carriqueo rock shelter, Neuquén, Argentina. The pigment samples of orange, red, and brown shades were collected from different levels of this archaeological site and compared with a suspected source of provenance (La Oficina creek). X-ray diffraction patterns of several yellowish, reddish, and red pigments showed the presence of haematite, goethite, kaolinite, and quartz. The majority of Carriqueo collected samples belonged to the same group of the suspected source, having haematite and quartz as main crystalline phases. The results indicate that the raw material from La Oficina is the source of most of the pigments found at Carriqueo. The present work helps us to understand the strategy of supplying raw materials by human groups in the North Patagonia region.

Al–2.5% Mg alloy exhibits the Portevin–Le Chatelier (PLC) effect at room temperature for a wide range of strain rates. Tensile test has been carried out on a flat Al–2.5% Mg alloy sample at a strain rate of 3.7×10−6 s−1. The strain rate was chosen so that the type C PLC band appears in the sample. X-ray diffraction profile has been recorded from the gauge length portion of the deformed sample to investigate the microstructure of the PLC band. Analysis revealed that the dislocation density is much higher within the band compared to the undeformed sample even at small strain. The PLC band in this alloy possesses an equal fraction of screw and edge dislocations.

A new classification of opals through X-ray powder diffraction (XRPD) methodology, by analysing 75 new samples of opal came from different worldwide areas, is introduced. A brief historical summary of the application of XRPD analysis on opals and the most important XRPD results reported in literature were compared with the newly obtained XRPD data. A simple method for the classification of opals on the basis of their degrees of structural order-disorder calculated from the diffraction data is proposed. In addition, a clear boundary, which has not been previously described by others in literature, related to the presence (or absence) of two-peak characteristic of the cristobalite phase is identified. This boundary allows for a discrimination of opals C from CT.

One of the advantages of a multidetector neutron time-of-flight diffractometer such as the high pressure preferred orientation diffractometer (HIPPO) at the Los Alamos Neutron Science Center is the capability to measure efficiently preferred orientation of bulk materials. A routine experimental method for measurements, both at ambient conditions, as well as high or low temperatures, has been established. However, only recently has the complex data analysis been streamlined to make it straightforward for a noninitiated user. Here, we describe the Rietveld texture analysis of HIPPO data with the computer code Materials Analysis Using Diffraction (MAUD) as a step-by-step procedure and illustrate it with a metamorphic quartz rock. Postprocessing of the results is described and neutron diffraction results are compared with electron backscatter diffraction measurements on the same sample.

A computer program is presented that allows for the merging of diffraction patterns collected at multiple positions on the Powder Diffraction beamline of the Australian Synchrotron. It is also generally applicable to detector systems based on other modular detectors. The program allows for the interpolation of data to a constant 2θ step size and to normalise intensities to beam current and/or monitor count rate.