The crystal structures of LaCo0.5Ni0.5O3−δ and LaCo0.5Fe0.5O3−δ solid solutions, studied by powder X-ray diffraction, were found to be rhombohedral perovskite. The unit cell parameters in the hexagonal setting are a=5.491(6) Å and c=13.231(3) Å for LaCo0.5Fe0.5O3−δ, and a=5.464(4) Å and c=13.125(3) Å for LaCo0.5Ni0.5O3−δ. The space group is R3c (No. 167).

X-ray powder diffractograms from fcc crystals containing high concentration (more than 1%) of planar defects [deformation stacking faults (SF), double deformation SF, twin boundaries (TB)] have been simulated by Monte Carlo method in kinematic approach. It was shown that the characteristics of powder diffraction peak profiles (except peaks with indexes H00) dependent nonmonotonically on PD concentration, during which peak maximums stay in Bragg positions. An addition point to emphasize is that an appearance of TB only in the crystal not affects on position of all peaks. Several types of PD to be occurred simultaneously in the crystal influence on powder diffractograms additively. Peculiarities of the powder diffraction pattern inherent in different types of PD have been revealed to permit predominant PD type to be found with a high degree of accuracy based on experimental data.

Crystal and local structures (long- and short-range order, respectively) of four nanocrystalline zirconia-based solid solutions—ZrO2-6 and 16 mol % CaO and ZrO2-2.8 and 12 mol % Y2O3—synthesized by a pH-controlled nitrate-glycine gel-combustion process were studied. These materials were characterized by synchrotron X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy. Our XRD results indicate that the solid solution with low CaO and Y2O3 contents (6 and 2.8 mol %, respectively) exhibit a tetragonal crystallographic lattice, and those with higher CaO and Y2O3 contents (16 and 12 mol %, respectively) have a cubic lattice. Moreover, our EXAFS study demonstrates that the tetragonal-to-cubic phase transitions, for increasing CaO and Y2O3 contents, are both related to variations in the local symmetry of the Zr–O first neighbor coordination sphere.

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.

A new barium copper niobate, Ba4CuNb3O12, was successfully prepared by high-temperature solid-state reaction in an inert atmosphere. Rietveld-refinement analysis of the XRD data of the compound showed that it has the 8H-type hexagonal perovskite structure with space group P63/mmc (#194), a = 5.830(1) Å, c = 19.123(1) Å, and chemical composition of Ba4Cu1.84Nb2.16O12-δ.

Powder diffraction data are presented for two compounds of forensic importance: benzocaine hydrochloride and a monoclinic polymorph of benzocaine base. Data were collected at room temperature using nickel-filtered Cu Kα radiation.

Single-crystal synchrotron X-ray diffraction (XRD) data were collected and refined for congruent lithium niobate crystals 8 and 6 μm in diameter, sizes that are comparable to the size of the powder particles used in powder diffraction. The motivation for using such small crystals is to minimize problems such as extinction, which decrease with crystal size. The R/wR factors were 0.011/0.014 and 0.019/0.018, for the 8 and 6 μm data, respectively, and the goodness of fit factors were 2.3(1) and 1.63(8), which compare favorably with values obtained from previous powder and single-crystal diffraction studies. Results from single-crystal XRD using crystals less than 10 μm in size may rival those obtained from powder diffraction.

In this work we report the synthesis and structural characterization of the elpasolite Cs2NaTbCl6, belonging to the space group Fm3m. The synthesis is by solid state reaction, in controlled atmosphere. By means of thermal analysis (DTA/TGA), the best crystallization temperatures were obtained: 772.2 °C for 2 hours. Structural studies are carried out by means of DRX-powder diffraction and application of the Rietveld profiles refinement method, for the 32 diffraction lines analyzed. The following crystallographic parameters are obtained: a0=10.7636 (Å), Z=4, M=660.44, V=1247.0 (Å)3, Dx=3.519, and Dexp=3.52±0.01.

The compound Ba4Eu3F17 was prepared by heating pre-dried BaF2 and EuF3 (4:3) at 800 °C for 8 h in static vacuum. The colorless polycrystalline product obtained was characterized by Rietveld refinement of the observed powder diffraction data with a starting model of Ba4Y3F17. The title compound Ba4Eu3F17 crystallizes in rhombohedral lattice with lattice parameters, a=11.1787(4) and c=20.5789(10) Å, Z=3 (Space group R 3, No. 148). The Ba4Eu3F17 structure can be described as an ordered anion-rich fluorite type structure with the formation of Eu6F37 clusters. There are two crystallographically distinct Ba (CN=10, 11) and one distinct Eu (CN=8). The typical Ba(1)–F, Ba(2)–F, and Eu–F bond lengths range from 2.56 to 2.83 Å, 2.54 to 3.25 Å, and 2.24 to 2.49 Å, respectively. The salient feature of the structure is that the EuF8 polyhedra share their corner to form a cubo-octahedron of fluoride ions. The cubic BaF8 polyhedra of BaF2 are modified to Ba(1)–F10 and Ba(2)–F11 polyhedra in this structure. The cubo-octahedron encloses extra fluorine F(8) inside it.

X-ray powder diffraction data for synthetic materials MgMnSiO4 and Mg0.6Mn1.4SiO4 are reported. Samples were prepared by firing mixtures of MgO, MnCO3, and SiO2 in prescribed molar ratios at 1523 K. Powder diffraction data were collected with a laboratory X-ray source (CuKα) for refinement of unit-cell parameters and synchrotron radiation (λ=1.1980 Å) for intensity measurement of individual reflections. Crystallographic data were MgMnSiO4, orthorhombic, Pnma (No. 62), a=10.4510(1), b=6.12446(5), c=4.80757(4) Å, V=307.717(4) Å3, Z=4, and Dx=3.697 g·cm−3, and Mg0.6Mn1.4SiO4, orthorhombic, Pnma (No. 62), a=10.5241(1), b=6.17903(6), c=4.83927(5) Å, V=314.692(5) Å3, Z=4, and Dx=3.873 g·cm−3.

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.

In an effort to better understand the structural changes occurring during hydrogen loading of erbium target materials, we have performed in situ D2 loading of erbium metal (powder) at temperature (450°C) with simultaneous neutron diffraction analysis. This experiment tracked the conversion of Er metal to the α erbium deuteride (solid-solution) phase and then into the β (fluorite) phase. Complete conversion to ErD2.0 was accomplished at 10 Torr D2 pressure with deuterium fully occupying the tetrahedral sites in the fluorite lattice.

Multilayer optics is one of the widely applied optics for conditioning an X-ray beam in the region of X-ray diffraction. Multilayer optics offers a well-balanced performance. The beam conditioned by a multilayer optic is characterized by low divergence, good spectrum purity, and high intensity. This article will start with a short historical note of the development of X-ray multilayer and a summary on the basic performance characteristics of X-ray multilayer, then move on to the discussion on the design principle of one- and two-dimensional optics. Both parallel beam optics and focusing optics will be addressed. As examples, selected applications of multilayer optics are also briefly discussed. Finally, the main problems associated with the application of multilayer optics are identified and the future developments are discussed.

X-ray powder diffraction data for In3.85Zr2.80Sn0.35O12 are reported. The powders were prepared using a wet-chemical precipitation method. The XRD data could be fitted with a rhombohedral unit cell in space group R3 (No. 148). The Rietveld refined unit cell parameters are a=0.951 49(2) nm and c=0.889 51(2)nm in a hexagonal setting with Z=3 and Dx=6.69(1)g/cm3.

Methods of chemical preparation and XRD data are reported for a new triphosphate CuNa3P3O10 and two cyclotriphosphates SrRbP3O9·3H2O and SrRbP3O9. SrRbP3O9·3H2O was prepared by the method of ion-exchange resin, while CuNa3P3O10 and SrRbP3O9 were obtained by total dehydration of CuNa3P3O10·12H2O and SrRbP3O9·3H2O, respectively. CuNa3P3O10 crystallizes in the hexagonal system, with space group P-31c, Z=2, and the following unit-cell dimensions: a=b=7.022(1) Å, c=9.217(1) Å, M(20)=81, F(20)=117(0.003 419, 50), and V=393.24(2) Å3. SrRbP3O9·3H2O is orthorhombic, with Z=4, space group Pnma, and the following unit-cell dimensions: a=9.120(1) Å, b=8.141(1) Å, c=15.234(1) Å, M(20)=5.1, F(20)=5.8(0.0173,199), and V=1131.1(3) Å3. SrRbP3O9 is monoclinic, with space group P21/m or P21, Z=4, and the following unit-cell dimensions: a=14.958(3) Å, b=8.503(2) Å, c=7.898(2) Å, β=122.19(2)°, M(20)=9.9, F(20)=16.5(0.0189, 64), and V=850.2(8) Å3.