X-ray powder diffraction data, unit-cell parameters and space group for a new bis(β-diiminato) Cu(II) complex, C48H62CuN4O4 are reported [a = 13.330 (3) Å, b = 11.137(2) Å, c = 8.832(2) Å, α = 78.88(2), β = 94.73(2), γ = 114.55(2), unit-cell volume V = 1170.26 Å3, Z = 1, and space group P − 1]. All measured lines were indexed and are consistent with the P−1 space group. No detectable impurity was observed.

In many ways, studies of materials and minerals by powder-diffraction techniques are complementary, with techniques honed in one field equally applicable to the other. Many of the example techniques described within this paper were developed for analysis of functional materials and subsequently applied to minerals. However, in a couple of cases, the study of new minerals was the initiation into techniques later used in materials-based studies. Hopefully they will show that the study of new minerals structures can provide opportunities to add new methodologies and approaches to future problems. In keeping with the Australian X-ray Analytical Association many of the examples have an Australian connection, the materials ranging from organics to battery materials.

Neutron diffraction studies of the La0.5Ba0.5CoO2.8 at the different temperatures has been performed. This solid solution crystallizes in the cubic structure (Pm3m space group) and exhibits below TN ~ 250K G-type antifferomagnetic ordering. Applied pressure suppresses magnetic ordering. Anomalous changes of the lattice parameters under pressure have been found.

Early in September 2013, only a few months away from the International Year of Crystallography (2014), nearly 230 scientists from more than 15 different Countries gathered in Como, for an International Conference co-organized by the Italian, Spanish, and Swiss Crystallographic Associations, presenting their most recent crystallographic results in variety of fields, in basic and applied Science. This brief account highlights the topics discussed during the conference, and the future of the European crystallographic research, with its relevance to distinct fields of physics, chemistry, biology, materials, and earth science, as well as in preservation of cultural heritage.

Atomistic copper nanocrystals were investigated via Molecular Dynamics (MD) under hydrostatic pressure to probe the relationship between applied load and structure deformation. The corresponding X-ray powder diffraction patterns were generated from the atomic coordinates. The analysis followed both the traditional Williamson-Hall approach based on pseudo-Voigt fitting and an alternative, more accurate method able to derive the integral breadths without applying a fitting. The Williamson-Hall results show discrepancies not fully associated with an issue of fitting.

Characterization of materials used in the digital imaging industry has been performed using micro X-ray diffraction (microXRD) techniques. Case studies are described that demonstrate the use of microXRD for identification of phases, texture, and microstructure morphology of components used in imaging applications.

Low energy characteristic X-ray emission from Al2O3 monocrystalline specimens is measured under bombardment of 100 keV Xe+ ions. The electric field influence on emission of the X-rays of constitute elements in the specimens was investigated. The energy dispersive X-ray spectroscopy spectra show that the characteristic X-ray of Al-Kα seems to be depressed by the applied dc voltages, while the peak intensity of O-Kα was not notably influenced. The O-Kα peaks were broadened and the total counts increased as a higher dc bias was applied. It is possible that a dc electric field parallel to the target surface may influence the X-ray emission from it under ion bombardment.

Pr1+xBa2−xCu3O7±δ solid solution was investigated by means of X-ray powder diffraction and Rietveld analysis. Single-phase PrBa2Cu3O7±δ (Pr123) can be synthesized under a Pr-rich condition by sintering at 950 °C in air. The solubility of Pr1+xBa2−xCu3O7±δ solid solution is 0.08≤x≤0.80. The structure of Pr1+xBa2−xCu3O7±δ is orthorhombic for 0.08≤x<0.30, and transforms into tetragonal for 0.30≤x≤0.80. To form single-phase Pr123, the Ba sites in the Pr123 structure are partially occupied by excess Pr ions, and the smallest amount of excess Pr is x=0.08. Meanwhile, all Ba ions stay in the Ba sites.

A task group of the JCPDS—International Centre for Diffraction Data (ICDD) was established for the purpose of investigating a methodology which would be applicable for statistical process control monitoring of X-ray powder diffractometers. A procedure for collecting X-ray diffraction data for statistical process control purposes and the incorporation of these data into control charts are presented. The results of this task group show that, through the use of statistical process control methods, noncontrol situations for diffractometers were detected, the causes of these problems were identified, and these problems were corrected and noted on control charts.

In the course of the past few years, X-ray and spectroscopic methods of analysis have found an increasing usefulness at the Dow Chemical Company. There are a large number of different types of problems on which information can be obtained by the variations of apparatus and technic which are possible in these two fields. It is not the purpose of this paper, however, to discuss these methods or applications in general, but to describe in some detail a scheme of classifying and using X-ray diffraction patterns which has been found very helpful in one particular application of X-rays — namely, that of identifying unknown substances by means of their Hull powder diffraction patterns.

The inherent power of X-ray diffraction as a practical means of chemical analysis was pointed out a good many years ago. Having a different theoretical basis and depending upon an entirely different technic than other methods, it would be expected to supplement the information to be obtained from other methods and, at times, to be applicable where other methods are not suitable. It appears, however, that the use of this method has not increased at a rate commensurate with its unique and valuable features, and that it is used by relatively few academic and industrial laboratories.

Evidence for the recently described 2M2 polytype of brochantite from X-ray powder diffraction investigation of secondary alteration products of ore material from the Pierre Plate Mine, Vizille, Isère, France is presented. This report is the first to describe the 2M2 polytype from locations outside of Italy and through the use of powder XRD methods. In the procedure used herein, developed in a study by Merlino et al. [Eur. J. Mineral 15, 267–275 (2003)], we have used family reflections, common to both main types of brochantite, as the source of approximate cell parameters from which we obtain positions of characteristic reflections to demonstrate the unique choice of polytype, before final refinement stage. This method demonstrates that the determination of polytype is possible from powder data, for samples typical of both geological and urban environments. Least-squares refined cell parameters for the 2M2 polytype from Pierre Plate are a=12.7409(8) Å, b=9.8371(6) Å, c=6.0109(3) Å, and a=90.135(9)°, constrained in space group P21/n11.

The thermal decomposition of barium bis(citrato)oxotitanate citrate heptahydrate, a molecular precursor of BaTiO3 fine powders is studied by temperature-dependent x-ray powder diffraction and thermogravimetry. A thorough investigation of the dehydration stage is presented. Three crystalline phases containing seven, three, and two water molecules, respectively, are identified from their powder diffraction pattern. The results of pattern indexing are presented and discussed in terms of parameter relationships.