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.

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.

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.

SrBi2OB4O9 is a novel centrosymmetric borate oxide forming in the SrO–Bi2O3–B2O3 system. Its crystal structure has been determined ab initio from high-resolution X-ray and neutron powder diffraction data with the help of 11B MAS-NMR data. SrBi2OB4O9 crystallizes with a triclinic unit-cell with a=6.8657(1) Å, b=9.7976(1) Å, c=6.8148(1) Å, α=109.1270(8)°, β=101.8971(8)°, γ=96.1445(8)°, V=416.17(1) Å3, Z=2, space group P-1. Its structure consists of Bi2O4+ layers alternating along the b axis with SrB4O94− layers containing isolated B4O96− (〈2Δ〉Δ) tetraborate anions.

Tibolone is used for hormone reposition of postmenopause women and isotibolone is considered the major degradation product of tibolone. Isotibolone can also be present in tibolone API raw materials due to some inadequate synthesis. Its presence is then necessary to be identified and quantified in the quality control of both API and drug products. In this work we present the indexing of an isotibolone X-ray diffraction pattern measured with synchrotron light (λ=1.2407 Å) in the transmission mode. The characterization of the isotibolone sample by IR spectroscopy, elemental analysis, and thermal analysis are also presented. The isotibolone crystallographic data are a=6.8066 Å, b=20.7350 Å, c=6.4489 Å, β=76.428°, V=884.75 Å3, and space group P21, ρo=1.187 g cm−3, Z=2.

Most synchrotron radiation X-ray diffraction (XRD) beamlines have been primarily designed for studying conventional materials, whereas a modern approach to nanomaterials requires a complete control of the diffracted signal, and therefore of the optics and general setup of the beamline. This requirement is especially relevant when Line Profile Analysis is pushed to the limits of large domain sizes, small deformations, or low defects concentration, which is a driving force to use synchrotron radiation XRD. We combine the SHADOW ray-tracing optical simulation with the calculation of powder diffraction profile from standard materials, into a high-level workflow environment based on the ORANGE software. Algorithms are developed to reproduce optical elements in a realistic form, so to evaluate the effects of aberrations, with the final purpose of reconstructing the Instrumental Profile Function of the beamline, with the possibility of investigating the role of each separate element. The results of this work can be of interest to most beamlines as a powerful tool for the design of setups of existing as well as new beamlines.

This work provides a short summary of techniques for formally-correct handling of statistical uncertainties in Poisson-statistics dominated data, with emphasis on X-ray powder diffraction patterns. Correct assignment of uncertainties for low counts is documented. Further, we describe a technique for adaptively rebinning such data sets to provide more uniform statistics across a pattern with a wide range of count rates, from a few (or no) counts in a background bin to on-peak regions with many counts. This permits better plotting of data and analysis of a smaller number of points in a fitting package, without significant degradation of the information content of the data set. Examples of the effect of this on a diffraction data set are given.

The structure of new La0.7Pr0.3Ba2Cu3Oy (LPBCO) compound was obtained at room temperature from synchrotron radiation X-ray powder diffraction data and refined by Rietveld technique. LPBCO has an isotypical structure with YBa2Cu3Oy (YBCO). The crystal data are: La0.7Pr0.3Ba2Cu3O6.96, Mr=716.16, orthorhombic system, space group Pmmm, a=3.9147(1) Å, b=3.8672(1) Å, c=11.7033(2) Å, V=177.177(6) Å3, Z=1, Dx=6.714 g/cm3; the structure was refined with 35 parameters to Rwp=7.41%, Rp=5.32%, and Rexp=3.07% for 5001 step intensities. Moreover, the total content of oxygen in a unit cell is refined as 6.96, which is less than that of the calculated one. We attribute the superconductivity-depression to the increase of the valence of copper.

Based on the crystal structure determination of orthorhombic Ba2CuF6 (space group Cmca), the previous X-ray powder patterns given for Ba2CuF6 (PDF 21-809) and Pb2CuF6 (PDF 22-654) are reindexed.

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.

The crystal structure of prednicarbate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Prednicarbate crystallizes in space group P212121 (#19) with a = 7.69990(3), b = 10.75725(3), c = 31.36008(11) Å, V = 2597.55(1) Å3, and Z = 4. In the crystal structure the long axis of the steroid ring system lies roughly parallel to the c-axis. The oxygenated side chains are orientated roughly perpendicular to the steroid ring system and are adjacent to each other, parallel to the ab-plane. The only traditional hydrogen bond donor in the prednicarbate molecule is the hydroxyl group O32–H33, but this does not participate in an O–H···O hydrogen bond. The nearest oxygen atoms to O32 are symmetry-related O32 at 4.495 Å, precluding the expected O–H···O hydrogen bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.