Incommensurate modulation and thermal expansion of Sr₃B_2 + xSi_1 − xO_{8 − x/2} solid solutions

The incommensurate modulated crystal structures of Sr₃B_2 + xSi_1 − xO_{8 − 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.

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.

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.

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.

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.

Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic 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 non-aromatic alkylidene moiety of 3-furylfulgides. 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.

Combined analysis of chemical bonding in a Cu^II 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.

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 single crystal studied belongs to the space group and the structure refinement shows an ordered cation distribution, consistent with the ilmenite structural type.

Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen

Published bond-valence parameters for cation–oxygen bonds are evaluated with regard to their agreement with the valence-sum rule, and new bond-valence parameters are derived for 135 cations bonded to oxygen.

Plasmonic Effects in Metal-Semiconductor Nano­structures