Novel plate-stratiform nanostructured Bi12O17Cl2 was studied with its visible-light photocatalytic performance. The Bi12O17Cl2 photocatalyst synthesized by a solid-state reaction was constructed of dozens of primary nanosheets, which were stacked by a parallel array of ultrathin secondary nanosheets. The microstructure and crystal structure of Bi12O17Cl2 primary and secondary nanosheets were discovered by high-resolution transmission electron microscopy and selected-area electron diffraction analyses. Its absorption edge was determined as about 590 nm and the band gap energy was 2.1 eV. The Bi12O17Cl2 nanomaterial exhibited superior visible-light-responsive photocatalytic activity and confirmed successful photodegradation of methyl orange (MO) under visible-light irradiation. The degradation efficiency was up to 97% in 90 min. Furthermore, the Bi12O17Cl2 photocatalyst exhibited excellent photostability and high mineralization capacity for MO photodegradation reaction. The MO photodegradation process was dominated by the direct photocatalytic mechanism. The contribution from its morphology and microstructure to superior photocatalytic activity was discussed.

We have used conventional X-ray powder diffraction to study one of the largest volume inorganic mixed oxide unit-supercell structures done so far. This necessitated some small-angle X-ray scattering-like observations at low angles from <2° 2θ to concord with electron diffraction, which had indicated an 8 × 8 × 8 huge volume supercell of a fluorite-type basic sub-cell. Emphasis is on the detection of, possibly very weak, fingerprint, low-angle/long lines/peaks which will indicate the (often unsuspected) presence of complex polytypic arrangements of simple very strong basic sub-cells and so facilitate future synthetic studies.

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.

Pb0.88 Ln 0.08TiO3 ferroelectric system, where Ln = La, Sm, Eu, and Dy, has been characterized using Scanning Electron Microscopy, Raman spectroscopy, and X-ray diffraction experiments. Softening of the lowest transverse optical phonon mode E (1TO) was evaluated as a function of the rare earths’ ionic radius suggesting partial occupation of lanthanide ions at the A and B sites of the perovskite structure. Using Rietveld refinements, it has been established a higher incorporation of Ln3+ ions into the A sites of the perovskite structure than that of the B sites for the studied ceramics. The occupation at B sites increases slightly with the decreases of the ionic radii of the lanthanides.

This work deals with the determination of the mineralogical composition of three quartzite samples, selected as case study to verify the viability and accuracy of various experimental techniques commonly used in geometallurgy and petrography for the determination of the mineralogical composition of rock samples. The investigated samples are from the North-Eastern side of the Denali National Park (Alaska Range, USA). The mineralogical phase abundance of the samples was determined by digitally assisted optical modal point counting, scanning electron microscopy (SEM) + energy dispersive spectroscopy (EDS) modal and digital image analysis, normative calculation from bulk chemistry calculation, and modal Rietveld X-ray powder diffraction. The results of our study indicate that the results provided by modal optical and SEM digitalized counting seem less accurate than the others. The determination with EDS mapping was found to be inaccurate only for one sample. Agreement was found between the X-ray diffraction estimates and bulk chemistry calculation. For both modal optical and SEM digitalized counting, the statistics was probably insufficient to provide accurate results. The estimates obtained from the various methods are compared with each other in the attempt to attain general indications on the precision, accuracy, advantages/disadvantages of each method.

This paper introduces a new method to determine the crystalline fraction in samples containing amorphous phases from experimental X-ray diffraction data. Computer generated codes, one for each measured data point, are used to interpret the pattern as to where diffraction peaks exist and what is the angular breadth of each peak's intensity above background. Two parameters are defined that are used to identify the position and intensity of the crystalline phase diffraction peaks. For mold fluxes used in continuous casting, the crystalline fraction of solid slag film is a key factor that can affect heat transfer between solidified shell and mold. In this work, a new method was developed to determine the crystallinity of solid slag films. This method does not require structure parameters or other references, and results can be obtained directly by reading a text file with diffraction data. Results indicate that, there is a positive correlation between crystalline fraction and integrated intensities corresponding to crystalline phases. The selection of integration interval does not have much effect on results. To simplify computations, 20–45°2θ was considered as an appropriate interval.

X-ray powder diffraction data, unit-cell parameters, and space group for tectoridin, C22H22O11, are reported [a = 13.577 (2) Å, b = 10.466 (8) Å, c = 9.454 (7) Å, α = 85.709 (4)°, β = 94.855 (3)°, γ = 101.485 (3)°, unit-cell volume V = 1309.50 Å3, Z = 2, ρ = 1.179 × 103 kg m−3, and space group P1]. No detectable impurity was observed.

X-ray powder diffraction data, unit-cell parameters, and space group for a new memantine analogue of a Platinum (Pt) (II) complex labelled LA-13, C12H24Cl2N2Pt, are reported [a = 8.324(1) Å, b = 27.838(2) Å, c = 7.113(1), β = 111.25(1), unit-cell volume V = 1536.26 Å3, Z = 4, and space group P21/n]. All measured lines were indexed and are consistent with the P21/n space group. No detectable impurity was observed.

A new non-stoichiometric calcium ruthenate [Ca4−xRuO6−x with x = 1.17(1)] was synthesized by the flux growth method and characterized by the X-ray powder diffraction. The crystal structure is isostructural to the K4CdCl6 type with space group R$\bar 3$c. Unit-cell parameters are a = 9.2881(1), c = 11.1634(2) Å, V = 834.03(3) Å3, and Z = 6.

X-ray powder diffraction data, unit-cell parameters, and space group for drospirenone, C24H30O3, are reported [a = 12.897(1) Å, b = 12.618(1) Å, c = 12.252(1) Å, α = β = γ = 90°, unit-cell volume V = 1994.13 Å3, Z = 4, ρcal = 1.229 g cm−3, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed.

The dibromo-dioxo-(1,10-phenanthroline-N,N′)-molybdenum(VI) complex (C12H8N2MoBr2O2) was prepared from molybdic acid and 1,10-phenanthroline using hydrobromic acid as solvent. The molybdenum complex solid was separated by filtration and washed with ethyl ether. The X-ray powder diffraction pattern for the title compound was analyzed and found to crystallizes in monoclinic system, space group P21/c (No14) with refined unit-cell parameters a = 12.036 (1), b = 9.819 (1), c = 12.671 (2) Å, and β = 110.44° (1). The volume of the unit cell is V = 1403.2 (3) Å3.

There has been some confusion in the published literature concerning the structure of Metastudtite (UO2)O2(H2O)2 where differing unit cells and space groups have been cited for this compound. Owing to the absence of a refined structure for Metastudtite, Weck et al. (2012) have documented a first-principles study of Metastudtite using density functional theory (DFT). Their model presents the structure of Metastudtite as an orthorhombic (space group Pnma) structure with lattice parameters of a = 8.45, b = 8.72, and c = 6.75 Å. A Powder Diffraction File (PDF) database entry has been allocated for this hypothetical Metastudtite phase based on the DFT modeling (see 01-081-9033) and aforementioned Dalton Trans. manuscript. We have obtained phase pure powder X-ray diffraction data for Metastudtite and have confirmed the model of Weck et al. via Rietveld refinement (see Figure 1). Structural refinement of this powder diffraction dataset has yielded updated refined parameters. The new cell has been determined as a = 8.411(1), b = 8.744(1), and c = 6.505(1) Å; cell volume = 478.39 Å3. There are only subtle differences between the refined structure and that of the first-principles model derived from DFT. Notably, the b-axis is significantly contracted in the final refinement as compared with DFT. There were also subtle changes to the U1, O1, and O3 atom positions. Tabulated powder diffraction data (d's and I's) for the Metastudtite have been derived from the refined model and these new values can serve to augment the PDF entry 01-081-9033 with a more updated entry based on observed X-ray powder diffraction data.

X-ray powder diffraction data, unit-cell parameters, and space group for olmesartan medoxomil, C29H30N6O6, are reported [a = 12.3969(7) Å, b = 21.2667(3) Å, c = 10.9603(5) Å, α = γ = 90°, β = 101.38(9)°, unit-cell volume V = 2832.72 Å3, Z = 4 and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

Polycrystalline Sm0.55Sr0.45MnO3 was prepared by solid-state reaction at 1300 °C. Single phase of the compound was analysed by a powder X-ray diffraction technique. The powder pattern of Sm1−xSrxMnO3 was indexed and refined using a General Structure Analysis System (GSAS) to an orthorhombic structure with space group Pnma, a = 5.4323(7), b = 7.6585(4), and c = 5.4343(7) Å.

X-ray powder diffraction data, unit-cell parameters, and space group for thiamphenicol, C12H15Cl2NO5S, are reported [a = 17.346(3), b = 15.341(0), c = 5.790 (2) Å, α = β = γ = 90°, unit-cell volume V = 1540.8(3) Å3, Z = 4, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed.