The structure type of La2Ti10.27Ga9.63O38 was revealed by a search-match using the PDF. A successful Rietveld refinement (Rp=8.9, Rwp=13.3, RB=4.20) confirmed the structure to be rhombohedral (space group R3¯, No. 148) with the refined unit cell parameters a=9.1878(1) Å, α=68.458(1)°, and V=646.374(1) Å3. The structure is compared to other compounds of the davidite type, and the observed and calculated powder data are given.

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.

X-ray powder diffraction data, unit cell parameters and chemical data published previously for kutnohorite, the manganese-rich double carbonate mineral, are critically evaluated and compared with new measurements on a specimen from Chvaletice, Czechoslovakia with a composition Ca (Mn0.64Mg0.23Fe0.13)(CO3)2. Data were collected with a computer controlled diffractometer and analysed with profile analysis techniques. The new powder diffraction data set yields much better data and unit cell parameters than the earlier ones given for kutnohorite on PDF 11-345 (Powder Diffraction File, 1987). A least-squares evaluation resulted in ao = 4.8518(3)Å and co = 16.217(2)Å.

The X-ray powder diffraction patterns of anilinium trimolybdate tetrahydrate, (C6H5NH3)2Mo3O10·4H2O, and anilinium trimolybdate dihyhydrate, (C6H5NH3)2Mo3O10·2H2O, have been measured in room temperature. The unit cell parameters were refined to a=11.0670(7) Å, b=7.6116(8) Å, c=25.554(3) Å, space group Pnma(62) and a=17.560(2) Å, b=7.5621(6) Å, c=16.284(2) Å, β=108.54(1)°, space group P21(4) or P21/m(11) for orthorhombic anilinium trimolybdate tetrahydrate and monoclinic anilinium trimolybdate dihydrate, respectively.

The device developed here for XRD analysis is built on a Guinier–Lenné geometry camera. A monochromatized and focused beam goes through the plastic Li-ion cell protected by a metal–plastic laminate. Each layer of the cell produces diffracted beams that are collected by an X-ray film on the focus circle. The film is continuously moved up (1–2 mm/h) while the Li-ion cell is charged and discharged, and controlled by means of the Mac-pile system. This system allows the control of intercalation rate either in potentiostatic mode or in galvanostatic mode (Mac Pile, Bio-Logic SA, Claix, France). The crystallographic behavior of both plastic electrodes can be simultaneously and continuously observed under the real conditions of a commercial battery. LixNiO2 and C graphite as positive and negative electrodes are given as an example, respectively. Structural and chemical parameters evolving from the two electrodes can easily be correlated with the cycling curves. Studies can also be performed from room temperature up to 100 °C.

A new polymorph of Al2(WO4)3 is observed from in situ high pressure powder X-ray diffraction (ADXRD) measurements at 3.4 GPa. The ADXRD pattern at 3.4 GPa could be explained based on a monoclinic lattice (space group P21) with unit cell parameters: a=9.5884(24), b=12.5204(38), c=7.8463(33) Å, and β=91.98(2)°.

An organic adduct nonlinear optical material m-nitrobenzoic acid⋅diethanolamina (C11H16N2O6) has been characterized by X-ray powder diffraction. Experimental values of 2θ corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 56 observed reflections are reported. The powder diffraction data have been evaluated, and the figure of merit was found to be F30=57.9 (0.0108, 48). The unit cell parameters were refined by a least-squares fit with a Cc space group and a=22.973(5) Å, b=4.6657(6) Å, c=15.023(3) Å, β =124.45(1)°, V=1327.75 Å3; Z=4, Dx=1.37 g/cm3. The powder diffraction results are in agreement with those obtained from single crystal structure data.

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.

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.

As a consequence of substantial advances in computer-aided design and manufacturing technology, engineering parts are no longer restricted to combination of simple geometrical shapes. Implementing complex curved surfaces in engineering components in combination with finite-element geometry optimization has become a prevalent means of designing a part. Measuring residual stresses using X-ray diffraction (XRD) on complex curved surfaces requires further development of current measurement methods. Here we investigate how a laboratory XRD system equipped with a five-axis stage and two-dimensional detector can execute sin2ψ residual stress measurements on curved surfaces. Shadowing that blocks the diffracted beam to reach the detector was avoided using proper rotations and tilting of the sample. A standard video-laser alignment system commonly used to manually place the sample in the center of diffraction was used to also generate virtual maps of the sample's curved surfaces on a fine mesh grid. The geometry was then used for setting the required rotations and tilt angles. A set of diffraction frames collected using this method on a model zirconia dental ceramic, afforded the opportunity to superimpose phase and stresses on a complex geometry. This is a step forward for the XRD technology, and its usefulness applies to many different industries.

Analysis of in situ neutron powder diffraction data collected for the porous framework material Zn(hba) during gas adsorption reveals a two-stage response of the host lattice to increasing CO2 guest concentration, suggesting progressive occupation of multiple CO2 adsorption sites with different binding strengths. The response of the lattice to moderate CH4 guest concentrations is virtually indistinguishable from the response to CO2, demonstrating that the influence of host–guest interactions on the Zn(hba) framework is defined more strongly by the concentration than by the identity of the guests.

Variation of structural parameters of dimethylammonium manganese formate [(CH3)2NH2]Mn[(HCOO)3] upon substitution by the transition elements Zn, Co, and Ni is studied by powder X-ray diffraction (PXRD) technique. These metal–organic framework (MOF) crystals were grown by solvothermal method. The PXRD patterns of all MOFs exhibited rhombohedral structure. PXRD patterns of MOFs were analyzed using Rietveld refinement method. While the parent Mn-MOF and Mn0.9Zn0.1MOF are found to have similar structural parameters, Co and Ni substituted Mn-MOFs have smaller structural parameters than that of parent Mn-MOF. The reason for this variation in the lattice parameters is explained based on the Shannon ionic radii.

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.

(S)-α-Ethyl-2-oxo-1-pyrrolidineacetamide (trade name levetiracetam), a derivative of piracetam, is used clinically as an add-on treatment for partial-onset seizures. In this study, we report the solid-state structure of a new drug co-crystal produced from levetiracetam and 3,5-dinitrosalicylic acid through cooling crystallization. This compound was further characterized by infrared spectroscopy, powder X-ray diffraction, and single-crystal X-ray diffraction. The new co-crystals show a 1:1 stoichiometry and crystallize in the monoclinic system, space group P21, with cell parameters: a = 9.7709(3) Å, b = 6.2202(2) Å, c = 14.7280(4) Å, α = 90°, β = 96.0340(10)°, γ = 90°, V = 890.16(5) Å3, and Z = 2. It is identified that hydrogen bonds are the main interactions between levetiracetam and 3,5-dinitrosalicylic acid, and the contribution of each hydrogen bond in maintaining the stability of the crystal structure was also quantified using Hirshfeld surface analysis.

N- and p-type filled-skutterudite materials prepared for thermoelectric power generation modules were analyzed by neutron diffraction at the POWGEN beam line of the Spallation Neutron Source (SNS) and X-ray diffraction (XRD). The skutterudite powders were processed by melt spinning, followed by ball milling and annealing. The n-type material consists of Ba–Yb–Co–Sb and the p-type material consists of Di–Fe–Ni–Sb or Di–Fe–Co–Sb (Di = didymium, an alloy of Pr and Nd). Powders for prototype module fabrication from General Motors and Marlow Industries were analyzed in this study. XRD and neutron diffraction studies confirm that both the n- and p-type materials have cubic symmetry. Structural Rietveld refinements determined the lattice parameters and atomic parameters of the framework and filler atoms. The cage filling fraction was found to depend linearly on the lattice parameter, which in turn depends on the average framework atom size. This knowledge may allow the filling fraction of these skutterudite materials to be purposefully adjusted, thereby tuning the thermoelectric properties.

A set of nine transition metal oxophosphorous compounds, consisting of four hypophosphites and five phosphites has been synthesized and studied using X-ray powder diffraction techniques. The compounds are α-Mn(H2PO2)2·H2O, Co(H2PO2)2 ·0.53H2O, MCl(H2PO2)2·H2O (M = Co2+, Ni2+), M2(HPO3)2·2H2O (M = Co2+, Ni2+), and M11 (HPO3)8(OH)6 (M = Zn2+, Co2+, Ni2+). Unit cells and X-ray powder patterns are reported.