Determination of the local structure of a cage with an oxygen ion in Ca₁₂Al₁₄O₃₃

The crystal structure of mayenite (12CaO·7Al₂O₃) was determined including the local structure of the cage deformed by an O ion clathrated in two out of 12 cages.

Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb₂ZnCl₄

The superspace maximum entropy method (MEM) density in combination with structure refinements has been used to uncover the modulation in incommensurate Rb₂ZnCl₄ close to the lock-in transition. Modulated atomic displacement parameters (ADPs) and modulated anharmonic ADPs are found to form an intrinsic part of the modulation. Refined values for the displacement modulation function depend on the presence or absence of modulated ADPs in the model.

Structure analysis of titanate nanorods by automated electron diffraction tomography

A hitherto unknown phase of sodium titanate, NaTi₃O₆(OH)·2H₂O, was identified as the intermediate species in the synthesis of TiO₂ nanorods. This new phase, prepared as nanorods, was investigated by X-ray powder diffraction, thermogravimetry and high-resolution electron transmission microscopy. The structure was finally solved ab initio by electron diffraction data collected through automated diffraction tomography.

The effect of pressure on the crystal structure of bianthrone

Piezochromism in bianthrone is investigated using a combination of high-pressure single-crystal and powder diffraction, UV–vis spectroscopy and periodic density functional theory calculations.

Solid-state and gas-phase structures of two conformers of N-(4-methylphenyl)-N′,N′′-bis­(morpholinyl) phosphoric tri­amide; insights from X-ray crystallography and DFT calculations

The structural and electronic aspects, in correlation with the hydrogen bonding, of two conformers of N-(4-methylphenyl)-N′,N′′-bis(morpholinyl) phosphoric triamide have been studied by X-ray crystallography and DFT calculations.

Intermolecular interactions and charge transfer in the 2:1 tetra­thia­fulvalene bromanil complex, (TTF)₂-BA

The structure of the 2:1 charge-transfer complex of tetrathiafulvalene and bromanil, (C₆H₄S₄)₂–C₆Br₄O₂, was determined at 293, 100 and 25 K. Orthogonal trimers are the building blocks of the crystal packing.

Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints

Precise analysis of the charge-density distribution of 1-nitroindoline using R-free refinement for an optimal restraints scheme.

A simplified empirical model for approximation of the `bond valence–bond length' correlation for H—O bonds

The `bond valence (s)–bond length (r)' correlation reported earlier for H—O bonds has been closely approximated using the function s = (α − βr)^1/γ, where α = 1.185 (10), β = 0.321 (8) and γ = 0.36.

Frank H. Herbstein (1926–2011)

Obituary for Frank H. Herbstein