Crystal structures of N-(2-chlorophenyl) acetamide (1) and phenyl (2-bromomethyl) benzoate (2) have been determined from laboratory X-ray powder diffraction data. In addition to intermolecular N–H···O and C–H···O hydrogen bonds, the crystal packing in (1) and (2) exhibits weak C–H···Cl/Br interactions, which facilitate formation of three-dimensional architectures. Hirshfeld surface analysis of compounds (1), (2), and a few related chloro- and bromo-phenyl derivatives retrieved from the CSD indicates that 83–97% of Hirshfeld surface areas in this class of compounds are due to H···H, H···π, H···O, and H···Cl/Br contacts.

Experimental X-ray powder diffraction data, unit-cell parameters and space group for schisanhenol, C23H30O6, are reported [a = 14.6157 Å, b = 12.8801 Å, c = 11.4907 Å, unit-cell volume V = 2163.14 Å3, Z = 4, and space group P212121]. All of the measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed.

Interest in atmospheric aerosol issues has been increasing worldwide. X-ray fluorescence (XRF) is an important atmospheric aerosol monitoring tool for inorganic component analysis, because XRF is a rapid and easy analysis method. In particular, Energy dispersive X-ray fluorescence (EDXRF) has drawn attention for aerosol analysis. However, EDXRF has difficulties that: (1) many overlapping peaks exist for aerosol filter analysis and (2) many thin-film standard samples are required when an empirical calibration method is employed. Accurate analysis method of aerosol filter samples without the need for large sets of standards by semi-quantitative analysis software RPF–SQX (Rigaku profile fitting–spectra quant X), which includes the exact profile fitting and thin-film fundamental parameter (FP) method, is described using the EDXRF spectrometer equipped with secondary targets and polarized optics.

The formation and decomposition of silico-ferrite of calcium and aluminium (SFCA) and SFCA-I iron ore sinter bonding phases have been investigated using in situ synchrotron and laboratory X-ray diffraction (XRD) and neutron diffraction (ND). An external standard approach for determining absolute phase concentrations via Rietveld refinement-based quantitative phase analysis is discussed. The complementarity of in situ XRD and ND in characterising sinter phase formation and decomposition is also shown, with the volume diffraction afforded by the neutron technique reducing errors in the quantification of magnetite above ~1200 °C. Finally, by collecting 6 s laboratory XRD datasets and using a heating rate of 175 °C min−1, phase formation and decomposition have been monitored under heating rates more closely approximating those encountered in industrial iron ore sintering.

The X-ray diffraction powder patterns were prepared and the crystal structures were refined for the double-perovskite series of compounds, Sr2RSbO6 (R = Pr, Nd, Sm, Eu, Gd, Dy, Ho, Y, Er, Tm, Yb, and Lu). We found the structures of the entire Sr2RSbO6 series to be monoclinic with space group P21/n (no. 14), and Z = 2. From R = Lu to Pr, the lattice parameters “a” range from 5.7779(2) to 5.879 05(8) Å, “b” range from 5.7888(2) to 5.969 52(9) Å, “c” range from 8.1767(3) to 8.369 20(12) Å, “β” range from 90.112(2)° to 90.313(1)°, and “V” range from 273.483(4) to 293.714(7) Å3. These lattice parameters follow the well-established trend of “lanthanide contraction”. The R 3+ and Sb5+ ions are found to be fully ordered in the double-perovskite arrangement of alternating corner-sharing octahedra in a zigzag fashion. The SrO12, RO6, and SbO6 cages are all found to have distorted coordination environments. Powder diffraction patterns of these compounds have been prepared, submitted, and published in the Powder Diffraction File.

Experimental X-ray powder diffraction data, unit-cell parameters, and space group for levetiracetam, C8H14N2O2, are reported [a = 9.197(5) Å, b = 8.006(0) Å, c = 6.289(3) Å, β = 108.457(3)°, unit-cell volume V = 439.261 Å3, Z = 2, and space group P21]. All measured lines were indexed and are consistent with the P21 space group. No detectable impurity was observed.

The structural evolution of the “zero-strain” Li4Ti5O12 anode within a functioning Li-ion battery during charge–discharge cycling was studied using in situ neutron powder-diffraction, allowing correlation of the anode structure to the measured charge–discharge profile. While the overall lattice response controls the “zero-strain” property, the oxygen atom is the only variable in the atomic structure and responds to the oxidation state of the titanium, resulting in distortion of the TiO6 octahedron and contributing to the anode's stability upon lithiation/delithiation. Interestingly, the trend of the octahedral distortion on charge–discharge does not reflect that of the lattice parameter, with the latter thought to be influenced by the interplay of lithium location and quantity. Here we report the details of the TiO6 octahedral distortion in terms of the O–Ti–O bond angle that ranges from 83.7(3)° to 85.4(5)°.

A new trimetallic compound with formula (NH4)Ni2.4Co0.6O(OH)(MoO4)2•1.5H2O was obtained by hydrothermal synthesis. The solid was characterized by X-ray diffraction, thermal analysis (thermogravimetric analysis and differential thermal analysis), Fourier-transformed infrared spectroscopy, Laser Raman spectroscopy, and chemical analysis by atomic absorption, confirming the formation of the layered phase ϕ y . Crystallographic studies showed that the compound obtained is trigonal with hexagonal unit-cell parameters, a = 6.0468 ± 0.0016 Å and c = 21.8433 ± 0.0001 Å, and space group R-3m.

Calcium monoaluminate is the main phase in calcium aluminate cements and participates in the hydration, forming calcium aluminate hydrates. The amount of incorporation of foreign ions influences the hydration behaviour. Strontium aluminate is an important phase in producing phosphorescent materials when doped with rare-earth elements (REE) such as Eu, Dy, and La. These monoaluminates occur in different forms. Monocalcium aluminate forms a monoclinic and an orthorhombic modification, whereas monostrontium aluminate forms a monoclinic low-temperature and a hexagonal high-temperature form. Monoclinic calcium monoaluminate and monoclinic strontium aluminate form a partial solid-solution series. The hydration behaviour of different solid solutions was also investigated using calorimetry. The newly formed strontium aluminate hydrates could be identified while similar strontium aluminate hydrates are formed. Solid solutions of strontium- and calcium-aluminate hydrates will be investigated.

Clotrimazole (C22H17ClN2, 1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole) and fluconazole (C13H12F2N6, 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazole-1-yl)propan-2-ol) are two active pharmaceutical ingredients commonly used in the treatment and prevention of superficial and systemic fungal infections. The X-ray powder diffraction data and the unit cell parameters of anhydrous clotrimazole [Triclinic, P ${\bar 1}$ , a  = 8.776(1) Å, b  = 10.571(2) Å, c  = 10.622(3) Å, α = 114.08(2)°, β = 96.87(2)°, γ = 97.61(2)°, V = 875.2(2) Å3, Z = 2] and monohydrated fluconazole [Triclinic, P ${\bar 1}$ , a  = 5.6353(4) Å, b  = 11.753(1) Å, c  = 12.326(1) Å, α = 71.220(8)°, β = 79.896(9)°, γ = 84.35(1)°, V = 760.13(9) Å3, Z = 2] are reported.

A number of synchrotron X-ray fluorescence microprobes (XFMs) around the world offer synchrotron X-ray microdiffraction (μXRD) to enhance mineral phase identification in geological and other environmental samples. Synchrotron μXRD can significantly enhance micro X-ray fluorescence and micro X-ray absorption fine structure measurements by providing direct structural information on the identity of minerals, their crystallinity, and potential impurities in crystal structures. The information is useful to understand the sequestration of metals in mineral deposits, mineral processing residues, soils, or sediments. Synchrotron μXRD was employed to characterize a surficial calcrete uranium (U) ore sample and to illustrate its usefulness in conjunction with U LIII μXANES analysis. μXRD and U LIII μXANES revealed that the mineral carnotite [K2(UO2)2(V2O8)·nH2O, n = 0, 1, 2, or 3] was not the sole U bearing mineral phase present and that surface complexes and or an amorphous precipitate were present as well. Unit-cell analysis from the μXRD patterns revealed that the interlayer spacing of carnotite was not uniform and that significant unit-cell volume expansions occurred likely because of variable cations (K+, Rb+, and Sr2+) and variably hydrated interlayer cations being present in the interlayer. Oriented specimen, single crystal effects, and the fixed orientation of the sample relative to the incident beam and the charge-coupled device camera limit the number of visible reflections and complicate mineral phase identification. With careful analysis of multiple structural analysis tools available at XFMs, however, a strong link between X-ray amorphous and X-ray crystalline materials in geologic and environmental samples can be established.

X-ray powder diffraction data, unit-cell parameters, and space group for a sodium azobarbituric acid dihydrate are presented [a = 3.546 (1) Å, b = 9.210 (2) Å, c = 9.738 (4) Å, α = 104.07 (4)°, β = 98.09 (6)°, γ = 98.80 (2)°, unit-cell volume V = 299.6 Å3, Z = 1, and space group P − 1]. All the measured lines were indexed. No detectable impurities were observed.

The compound 2-ethyl-6-(pyridin-4-yl)-7H-indeno[2,1-c]quinoline (2) (chemical formula C23H22N2) was synthesized through the free-solvent oxidation reaction mediated by elemental sulfur from the corresponding 2-ethyl-6-(pyridin-4-yl)-5,6,6a,11b-tetrahidro-7H-indeno[2,1-c]quinoline (1), an adduct easily obtained, using the Lewis acid-promoted [4 + 2] cycloaddition reaction. Preliminary molecular characterization was performed by Fourier transform-infrared and gas chromatography-mass spectrometry. The X-ray powder diffraction (XRPD) pattern for the title compound was analyzed and found to be crystallized in monoclinic system, space group P21/n (N° 14) with refined unit-cell parameters a = 20.795 (8) Å, b = 7.484 (2) Å, c = 10.787 (2) Å and ß = 93.96° (2). The volume of the unit cell is V = 1674.8 (6) Å3.

Stability of Na-titanate-based nanotubes at high temperature and pressure is investigated using X-ray diffraction and energy-dispersive X-ray diffraction (EDXRD). Our results show that the nanotubes can be stable at ~400 °C. Higher temperature annealing of nanotubes result in opening and flattening of the nanotubes, and subsequent structural transformation to Na2Ti6O13-based structure via an intermediate phase with Na0.23TiO2-like structure. In situ EDXRD using diamond anvil cell indicates that the nanotubes collapse at about 15 GPa, and are finally transformed into an amorphous phase at about 30 GPa. The nanotubes kept in an amorphous state were further compressed to 50 GPa according to our in situ EDXRD observation. Titanate nanotubes are mechanically stronger than carbon nanotubes under static compression.

In this paper, X-ray powder diffraction data, unit-cell parameters, and space group for bisacodyl, C22H19NO4, are reported [a = 9.081(3) Å, b = 10.631(5) Å, c = 11.549(6) Å, α = 111.492(4)°, β = 108.082(3)°, γ = 101.501(3)°, unit-cell volume V = 922.368 Å3, Z = 2, and space group P-1]. All measured lines were indexed, and no detectable impurity was observed.

The CeCo3Ni2 compound was synthesized by arc melting under argon atmosphere. High-quality powder X-ray diffraction (XRD) data of CeCo3Ni2 have been collected using a Rigaku SmartLab X-ray powder diffractometer. The refinement of the XRD pattern for the CeCo3Ni2 compound shows that the CeCo3Ni2 is a hexagonal structure, space group P6/mmm (No.191) with a = b = 4.9081(2) Å, c = 4.0034(2) Å, V = 83.52 Å3, Z = 1, and ρ x  = 8.6347 g cm−3. The Smith–Snyder FOM F 30 = 112.7(0.0089, 30) and the intensity ratio RIR = 0.48.

A confocal micro-X-ray fluorescence (XRF) method with a vacuum chamber was used for investigation of underfilm corrosion that occurs on a painted steel sheet used for automotive applications. A painted steel sheet was prepared by applying electrodeposition coating onto an electro-galvanized steel sheet with a zinc phosphate conversion coating. The spatial resolution of the confocal micro-XRF was about 10.9 ?m at an energy of 17.4 keV. The phosphorus signal from the zinc phosphate layer was able to be observed nondestructively by measuring under the vacuum condition. Each layer of the painted steel sheet was observed from the depth profile analysis of the characteristic elements of each layer. The painted steel sheet was scratched to expose the substrate surface, and then the sheet was then immersed in a NaCl solution for 10 days. The in-depth elemental map of Ti of the corroded steel sheet revealed blister-type corrosion around the scratch. The in-depth elemental maps of Zn and P suggested that the zinc phosphate layer dissolved from the scratched part into the NaCl solution.

A new ternary compound Ho2AlGe3 was synthesized and studied by means of X-ray powder diffraction technique. The powder pattern of Ho2AlGe3 was indexed and refined, giving an orthorhombic structure, space group Pnma (No. 62) with the Y2AlGe3 structure type: a = 6.743 98(8) Å, b = 4.163 73(5) Å, c = 17.5834(2) Å, V = 493.74 Å3, Z = 4, ρ x  = 7.73 g cm−3, F 30 = 202.7 (0.004, 37), and RIR = 1.21.

New quenched-in face-centred cubic fluorite-type materials were synthesised in the Bi2O3–Yb2O3–PbO system. After annealing in air at 500 °C for up to 200 h, each material underwent a conductivity-lowering structural transformation, thus making them unsuitable for use as solid electrolytes in solid-oxide fuel cells. For example, (BiO1.5)0.80(YbO1.5)0.17(PbO)0.03 underwent a fluorite- to Bi17Yb7O36-type orthorhombic transformation, indicative of long-range cation ordering, and (BiO1.5)0.80(YbO1.5)0.11(PbO)0.09 underwent a fluorite- to β-Bi2O3-type tetragonal transformation, indicative of long-range 〈001〉 oxide-ion vacancy ordering.