Current developments and trends in quantum crystallography

Recent methodological developments and their applications in quantum crystallography are reviewed, with an eye towards near-future advancements in this research field.

Multiscale structure of LaAlO₃ from single-crystal X-ray diffraction

Multiscale structure, including macroscopic domain ratios, and the atomic scale structure of LaAlO₃ perovskite oxide have been determined using synchrotron radiation single-crystal X-ray diffraction.

Magnetic structures in R₅Pt₂In₄ (R = Tb–Tm) investigated by neutron powder diffraction

Magnetic structures in R₅Pt₂In₄ (R = Tb–Tm) are determined from neutron powder diffraction.

Supramolecular architectures in multicomponent crystals of imidazole-based drugs and tri­thio­cyanuric acid

The structures of three distinct forms (cocrystal, salt and a hybrid cocrystal of salt) of multicomponent crystals of imidazole-based drugs (metronidazole, ketoconazole and miconazole) with tri­thio­cyanuric acid as coformer are characterized. Their supramolecular architectures reflect the interplay between different molecular species.

Ring formation of transition metal trichalcogenide TaSe₃ using vapor liquid process

Demonstrated here is the successful growth of continuous, edgeless ring-shaped crystals of TaSe₃ from the liquid phase.

A comparative study of the effect of high-pressure and low temperature on the crystal structure of lithium xanthinate hydrate

Anisotropic structural changes in crystalline lithium xanthinate hydrate on cooling to 100 K and under compression to 5.3 GPa are compared. A phase transition at ∼4 GPa was observed.

New ion radii for oxides and oxysalts, fluorides, chlorides and nitrides

Ion radii are derived from observed mean bond lengths (characteristic bond lengths) for 135 ions bonded to oxygen, fluorine, hydroxyl, chlorine and nitro­gen. Radii derived from quantum-mechanical calculations do not agree with radii derived from experimentally determined bond lengths. However, this problem is removed by recognition that ion radii determined from characteristic bond lengths are not a measure of the sizes of ions but proxy variables for characteristic bond lengths.