forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 24 August 2015

At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO3

The crystal structure of the new mineral FeCrO3 has been determined. The studied single crystal is found to belong to space group R \overline{3} and the structure refinement evidences an ordered cation distribution, consistent with the ilmenite structural type.

Accepted 24 August 2015

Crystal engineering on superpolyhedral building blocks in metal–organic frameworks applied in gas adsorption

Accepted 16 August 2015

Combined analysis of chemical bonding in CuII dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches

Peculiarities of intra- and intermolecular bonding and magnetic properties of bis(chloro-(μ2-5-(1-(hydroxyimino)ethyl)pyrazol-1-ide)-pyridine-copper(II)) were investigated.

Accepted 16 August 2015

Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the nonaromatic alkyl­idene group

This paper describes how the crystalline state photochromic properties changed depending on the bond flexibility and size of the alkyl groups at the nonaromatic alkylidene moiety of 3-furylfugides. Results obtained revealed clearly that fulgide with a large and flexible alkylidene group showed much better photochromic properties due to more space available around the reactive area and bond flexibility which can reduce the strain built up in the C-isomer and nearby lattice by obtaining different conformations.

Accepted 14 August 2015

Structure and spectroscopy of CuH prepared via borohydride reduction

We show by a combination of diffraction and spectroscopic methods that CuH produced by borohydride reduction of a CuII salt consists of a core of CuH with the Wurtzite structure and a shell of water. We also demonstrate that the shell is exchangeable for ethanol.

Accepted 13 August 2015

Twinning of three Fe-PNP pincer complexes interpreted according to order–disorder (OD) theory

Three Fe-PNP pincer complexes crystallize as order–disorder (OD) polytypes and are therefore systematically twinned.

Accepted 5 August 2015

Two-dimensional zeolite-like network in the new caesium copper aluminate Cs2CuAl4O8

The novel compound Cs2CuAl4O8 was synthesized from a phosphate flux and its structure was determined from single-crystal X-ray diffraction data; topological relations with zeolite-like phases are discussed. The quantum ground state of this compound is gapped spin liquid.

Accepted 23 July 2015

Classification of ABO3 perovskite solids: a machine learning study

This article explores gradient tree boosting based machine learning methods for classifying whether a particular ABO3 chemistry forms a perovskite or non-perovskite structured solid. A 95% test set classification accuracy is shown to be achieved for the best performing feature set.

Accepted 15 July 2015

Fluorite-related one-dimensional units in natural bis­muth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2

The crystal structure of two new natural Bi oxysulfates with the formula Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2 from the high-temperature fumarole deposit of the La Fossa crater at Vulcano (Aeolian Islands, Italy) has been solved and refined from X-ray single-crystal diffraction data. Both the structures can be properly described in terms of oxo-centered OBi4 tetrahedra.

Accepted 17 June 2015

Incommensurate modulation and thermal expansion of Sr3B2 + xSi1 − xO8 − x/2 solid solutions

The incommensurate modulated crystal structure of Sr3B2 + xSi1 − xO8 − x/2 solid solutions in the Sr3B2SiO8–Sr2B2O5 section are described in (3 + 2)-dimensional space. Orientation preferences of the BO3 units lead to a strong anisotropy of thermal expansion.

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