Reference X-ray diffraction patterns for the quarternary intermetallic superconductor phases of compositions LuNi2B2C and YNi2B2C are reported. Both materials were synthesized by the arc-melting technique. The patterns of these metallic phases exhibit preferred orientation in an ordinarily pressed sample, which was minimized through special specimen preparation. The observed intensities and the calculated values for both phases agree reasonably well with each other. Both compounds were refined in the space group I4/mmm, with a=3.4647(1) Å and c=10.6330(4) Å for LuNi2B2C and a=3.5271(1) Å, c=10.5361(7) Å for YNi2B2C.

The crystal structure of cephalexin monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Cephalexin monohydrate crystallizes in space group C2 (#5) with a = 27.32290(17), b = 11.92850(4), c = 16.75355(8) Å, β = 108.8661(4)°, V = 5166.99(3) Å3, and Z = 12. Although the general arrangement of molecules is similar to that in cephalexin dihydrate, the structural differences result in very different powder patterns. The crystal structure is characterized by alternating layers of hydrogen bonds and van der Waals contacts parallel to the bc-plane. The water molecules occur in clusters. Five of the six protons in the water molecules act as donors in O–H⋯O hydrogen bonds. The sixth hydrogen atom acts as a donor to two different phenyl ring carbon atoms to form bifurcated O–H⋯C hydrogen bonds. Each cephalexin molecule is a zwitterion, containing ammonium and carboxylate groups. The ammonium ions form N–H⋯O hydrogen bonds to carboxylate groups and water molecules, as well as to carbonyl groups. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1417.

Samples of amorphous Se, SSe40, SSe30, and SSe20 were synthesized and were then crystallized by annealing at 373 K for 5, 20, and 120 mins. The results showed that the changes in the structural and microstructural parameters for samples SSe40, and SSe30 are different from those of sample SSe20. These discrepancies are being discussed in terms of the peak shifts in both the amorphous and crystalline state, the percentage of sulfur compositional variations, and finally in terms of the probable site occupancy of the sulfur atoms in the selenium structure.

Generating compressive stresses in aerospace materials is an important consideration for enhancing fatigue life. Shot peening and cold expansion of holes are two techniques for imparting beneficial compressive stresses. X-ray diffraction is a direct method for measuring elastic strains. Diffraction peak widths are an indication of plastic strain. Elastic and plastic strains can be used to better assess the true condition of a component. This paper presents elastic and plastic strain information from shot peened and cold expanded aerospace materials. Examination of surface data showed which shot peened samples had the deeper layer of compressive stresses. Likewise, elastic and plastic strain data enabled successful ranking of the holes in terms of the maximum amount of cold working.

Crystal structure analysis of a pyrazole carboxylic acid derivative, 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (1) has been carried out from laboratory powder X-ray diffraction data. The crystal packing in the pyrazole carboxylic acid derivative exhibits an interplay of strong O–H…O, C–H…N and C–H…F hydrogen bonds to generate a three-dimensional molecular packing via the formation of R22(8) and R22(9) rings. Molecular electrostatic potential calculations indicated that carbonyl oxygen, pyrazole nitrogen and fluorine atoms to be the strongest acceptors. The relative contribution of different interactions to the Hirshfeld surface of pyrazole carboxylic acid and a few related structures retrieved from CSD indicates that H…H, N…H and O…H interactions can account for almost 70% of the Hirsfeld surface area in these compounds.

The growing interest in the use of powder X-ray diffractometry for materials’ characterization has led to the introduction of relevant concepts (e.g. microstructure, strain, anisotropy, texture) to undergraduate teaching in engineering and science. In this concern, the study of polycrystalline materials underlays the use of appropriate software: free, licensed, proprietary, or commercial to assist research on structure determination, structure refinement, and microstructure characterization. Today with the easy access to personal computers, routines for powder diffractometry also becomes feasible to use for non-specialist. Therefore, it would be relevant that students with computing knowledge may decide to improve routines on such three tasks incorporating their own computational approaches. In this study, we show the development of a ready-to-use and open source program written in GNU-Octave (v4.2.1) focused on X-ray diffraction line-profile analysis. The programing language platform was chosen mainly because of two reasons: (1) there is no requirement for commercial licenses, meaning that both programing language and routines can be downloaded online, facilitating collaborative efforts between students, instructors, and developers, and (2) easy re-coding of evaluation strategies is always allowed through fast implementation of modules into the code. The code, IndexCub, features routines for background subtraction, whole profile smoothing, and Kα2 radiation removal, location of diffraction peaks positions, indexing for cubic specimens, multi peak separation of individual peaks, and evaluation of full-width at half-maximum and integral breadth values. Microstructure properties are characterized through the use of integral breadth methods (e.g. Williamson–Hall) and Fourier analysis (e.g. Warren–Averbach), and the anisotropy effects are incorporated introducing calculations of contrast factors. In terms of diffraction domain sizes, size distribution, and the lattice microstrain, the analysis of the microstructure is discussed along with examples for polycrystalline coarse-grained materials (NaCl), epitaxial film (Si), and thin-films (Au) specimens. The code facilitates the understanding of microstructure analysis by using theoretical approaches well established and in state-steady level.

An indexed X-ray powder diffraction pattern is reported for Ca4A6O12SO4, prepared by solid state reaction. The compound crystallizes in the tetragonal system with a = 13.031(3) and c = 9.164(2) Å, V = 1556.1 (8) Å3, Z = 4.

X-ray powder diffraction data, unit-cell parameters, and space group for loratadine (C22H23ClN2O2) are reported [a = 28.302(18) Å, b = 4.996(3) Å, c = 29.154(19) Å, β = 109.158(2)°, unit-cell volume V = 3894.25 Å3, Z = 8, and space group C2/c]. All measured lines were indexed and are consistent with the C2/c space group. No detectable impurities were observed.

The structure of the anticancer drug carmustine (1,3-bis(2-chloroethyl)-1-nitrosourea, C5H9Cl2N3O2) was successfully determined from laboratory X-ray powder diffraction data recorded at 278 K and at 153 K. Carmustine crystallizes in the orthorhombic space group P212121 with Z = 4. The lattice parameters are a = 19.6935(2) Å, b = 9.8338(14) Å, c = 4.63542(6) Å, V = 897.71(2) ų at 153 K, and a = 19.8522(2) Å, b = 9.8843(15) Å, c = 4.69793(6) Å, V = 921.85(2) ų at 278 K. The Rietveld fits are very good, with low R-values and smooth difference curves of calculated and experimental powder data. The molecules form a one-dimensional hydrogen bond pattern. At room temperature, the investigated commercial sample of carmustine was amorphous.

Powder X-ray diffraction data for cubic La0.3Sr0.7CoO3−δ, perovskite prepared by a combustion method, using metal-EDTA complexes are reported. The cubic cell parameter is: ac = 3.8323(9)Å.

The paper describes a stepping motor unit which can replace the mechanical connection between a goniometric circle (ϑ or 2ϑ) and the rotatory movement of the Automatic Divergence Slit attachment.

X-ray powder diffraction data for a new potassium sodium silicate Na1.3K0.7Si2O5 are reported. The sample was prepared by calcining a mixture of NaOH, KOH, and sodium silicate (SiO2/Na2O=3.54, moisture content=60%) at 873 K for 2 h. The crystallographic data obtained by using the whole-powder-pattern decomposition method are Na1.3K0.7Si2O5, monoclinic, P21/c, a =4.8426(1) Å, b = 8.6892(2) Å, c = 11.9686(3) Å, β=90.373(2)°, V=503.60(2) Å3, Z=4, Dx = 2.51 g/cm3.

Based on analysis of its powder diffraction pattern, tetracycline hydrochloride is orthorhombic; the space group is probably P212121(19) or P21212(18). Indexed powder data and refined cell parameters are presented.

The low-cristobalite-type modification of Al0.5Ga0.5PO4 is prepared by annealing the amorphous precipitate of stoichiometric phosphate at 1300 °C. The phase purity of the sample is ascertained by powder X-ray diffraction. The crystal structure is refined by Rietveld refinements of the neutron and X-ray diffraction data of the polycrystalline powder. This compound crystallizes in an orthorhombic lattice with unit cell parameters, a=7.0295(8), b=7.0132(8), and c=6.9187(4) Å, V=341.08(6) Å3, Z=4 (Space group C 2221, No. 20). The crystal structure analysis reveals the random distribution of the Al3+ and Ga3+ having tetrahedral coordination with typical M–O (M=Al3+:Ga3+) bond lengths as 1.74 Å. Similarly, the P5+ have tetrahedral coordination with typical P–O bond lengths 1.52–1.54 Å. The Mo4 and PO4 tetraheda are linked by common corners forming a three-dimensional framework lattice. The details of the crystal structure are presented in this paper.

The structural parameters of a second low-temperature form of KZnPO4 have been refined using Rietveld analysis of X-ray powder diffraction (XRPD) data. This form of KZnPO4 is isostructural with NH4ZnPO4I and has previously been denoted as KZnPO4II. This article uses the notation δ-KZnPO4, to be consistent with the α, β, and γ notation commonly used for other KZnPO4 phases.

The new heteropoly blue compound (MoO2)0.5PMo14O42, which is relevant in the context of catalytic activity of heteropoly-molybdates, was prepared by controlled thermolysis of (NH4)3PMo12O40 at 730 K in a nitrogen atmosphere. Powder X-ray diffraction analysis showed that this compound has a cubic unit cell, space group Pn3m (No. 224), with ao=11.795(2) Å, Z=2 and DXR=4.2466 g cm−3. Computer modeling and Rietveld analysis of powder diffraction patterns led to a proposed structure of the corresponding Keggin-cage unit PMo14O42.

Observed and calculated X-ray powder diffraction data are reported for ZnGa2S4. After corrections to the observed data, refined tetragonal unit cell parameters ao= 5.2779(2), co= 10.4179(8) Å (λ = 1.54051 Å) were obtained. The powder pattern for ZnGa2S4was calculated in space group Iwith a stoichiometric amount of Zn and Ga randomly distributed amongst the two cation sites.

X-ray powder diffraction data for Bi2Mo3O12·nH2O (n = 4.75) were obtained. The crystal system was determined to be monoclinic with space group P21or P21/m. The unit cell parameters were refined to a = 6.334(2) Å, b = 11.593(2) Å, c = 5.777(2) Å, and β= 113.166(8)°.

X-ray powder diffraction data for a new phase of dicalcium silicate, x-Ca2SiO4, are reported. The sample was prepared by the dehydration of hydrothermally synthesized α-type dicalcium silicate hydrate, Ca2(SiO4H)OH, at a temperature of 800 °C. Crystallographic data were Ca2SiO4, monoclinic, P21/c (No. 14), a=8.2127(5), b=9.7930(4), c=9.7954(5) Å, β=94.848(5)°, V=785.00(7) Å3, Z=8, and Dx=2.91 g·cm−3.