Random in-plane translational stacking faults in the van der Waals superlattice Ba₆Nb₁₁Se₂₈

In-plane translational stacking disorder is an intrinsic structural feature of the recently found layer-cake superconductors.

Deciphering unusually large modulations in two related organic hy­droxy channel structures

Two related organic hy­droxy-channel compounds are shown to have unusually large structural modulations.

Interaction Analysis using the Cambridge Structural Database – rapid access to intermolecular hydrogen-bond frequencies and uses for coformer selection

We describe a coformer selection tool that uses knowledge of functional group interactions found in the Cambridge Structural Database to quickly identify complementary molecules to the target.

Thermostructural and elastic properties of Ni₃V₂O₈, exhibiting a kagome layer arrangement: experimental study in the range 15–1323 K

The anisotropic thermal expansion of nickel orthovanadate is examined in detail for the first time, focusing on bond lengths, bond angles, polyhedra volume and distortion.

High-pressure and high-temperature polymorphism of Na₂CO₃ up to 10 GPa

Two new high-pressure phases, ɛ and ɛ-II, observed during in situ experiments, complete the high-pressure phase diagram of Na₂CO₃ and show that both the incommensurate γ phase and the ɛ phase are stable over a wider pressure–temperature range under mantle-relevant conditions.

Mapping structure–property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory

For the first time, the structural response to pressure of a verdazyl radical crystal has been studied. Computational modelling revealed changes in electronic and magnetic properties as a result of a structural phase transition.

Aurophilic interactions in a mixed-valent Au^I/III 4-cyano­thia­zole complex

This study characterizes aurophilic interactions, via structural X-ray diffraction analysis and density functional theory computations for a newly obtained mixed valent Au^I/III system, addressing the existing gap in the theoretical description of mixed-valent aurophilic interactions.

Coupled intra- and inter-tunnel short-range order in hollandites: a case study of mannardite Ba[(Ti⁴⁺)₆(V³⁺)₂]O₁₆

Single-crystal X-ray diffuse scattering combined with Monte Carlo simulations and 3D-ΔPDF analysis reveals complex short-range order in mannardite, involving coupled Ba–Ba interactions within and between tunnels and framework relaxation.