Electron traps and energy storage: modeling a bright path to the future

By employing time-dependent density functional theory for solid-state chemistry, the research presented by Andrii Shyichuk [Acta Cryst. (2023), B67, 437–449] significantly contributes to the understanding of electron/hole traps in doped materials.

3D electron diffraction analysis of a novel, mechanochemically synthesized supramolecular organic framework based on tetra­kis-4-(4-pyridyl)phenyl­methane

A new supramolecular organic framework (SOF) based on the tetrahedral rigid molecule tetra­kis-4-(4-pyridyl)­phenyl­methane has been mechanochemically synthesized. The crystal structure of the SOF containing benzyl alcohol has been determined using 3D electron diffraction analysis with a novel electron diffractometer.

Meta-generalized gradient approximation time-dependent density functional theory study of electron trapping in Hf- and Zr-doped lutetium oxide: influencing the oxygen vacancy

Lu₂O₃ doped with Zr/Hf and an oxygen vacancy or Frenkel pair (FP) has been analyzed using advanced density functional theory calculations. The dopant accompanied by an FP with one electron trapped at the vacancy is the most likely electron trap.

Qu­antifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloro­anilic acid co-crystal using experimental and theoretical electron densities

Structural differences between the ferroelectric and paraelectric phases of the phenazine–chloro­anilic co-crystal are quantitively established by interaction energies and the topological properties of the electron density. Electron-density analysis distinguishes two inequivalent O—H⋯N hydrogen bonds of the ferroelectric phase and these are classified as strong and resonating hydrogen bonds in the crystal structure.

Hydrogen bonding patterns and C—H⋯π inter­actions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction data

Extensive hydrogen bonding and C—H⋯π interactions dominate the packing of molecules in the antiparkinsonian drug (R)-rasagiline mesylate. The structure was determined from laboratory and synchrotron powder diffraction data and validated using DFT-D calculations.

Incommensurate magnetic structure of CrAs at low temperatures and high pressures

The incommensurate magnetic structure of chromium arsenide CrAs below the anti-isostructural phase transition is studied with neutron powder and single-crystal diffraction at high pressures and low temperatures.

Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb_nBi₄Te₄S_n+2

DFT is used to obtain structural information for seven members of the aleksite homologous series. Relationships between modulation vectors and the d subcell can be mathematically defined, allowing the prediction of crystal parameters for any member of the series, a valuable finding for mineral systematics and classification, and for an expanded understanding of this and other mixed-layer series.

A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O

The anisotropy of strain on hydro­static compression of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O, is compared with that on cooling and related to intermolecular interactions. A polymorphic transition into a new, incommensurately modulated, phase was observed at ∼4–5 GPa.

Order–disorder (OD) polytypism of K₃FeTe₂O₈(OH)₂(H₂O)_1+x

K₃FeTe₂O₈(OH)₂(H₂O)_1+x crystallizes as an order–disorder structure where polytypes differ in the positions of the Fe and Te atoms. Diffuse scattering with broad peaks indicates correlated disorder.

A drug–drug cocrystal and a co-amorphous form, prepared from honokiol and ligustrazine, inspired by Chinese patent medicine

A drug–drug cocrystal formed from two antithrombotic-active ingredients, honokiol (HON) and ligustrazine (TMP) (1:1), was synthesized and characterized. Then, co-amorphous HON–TMP was prepared using honey-assisted grinding, which was inspired by the grinding process for the Chinese patent medicine Shijunzi honey pill. This co-amorphous drug–drug (20% honey) exhibits an improved solubility over HON and a significantly reduced sublimation tendency over TMP.

Design and synthesis of diverse Cd²⁺/Zn²⁺/Cu²⁺ coordination polymers tuned by di­carboxyl­ate and auxiliary 1,4-bis­(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses

Four new coordination polymers, including 1D, 2D and 3D structures, using Cd²⁺/Zn²⁺/Cu²⁺ metal salts with di­carb­oxy­lic ligands have been synthesized via a hydro­thermal method and characterized through single-crystal X-ray diffraction analysis.

Non-crystallographic helices in polymers and close-packed metallic crystals determined by the four-dimensional counterpart of the icosahedron

A special class of 50 axes is proposed for the description of fractional screw axes of noncrystallographic helices in polymers, biopolymers and close-packed metals. This class is determined by the substructure of helices of the four-dimensional {3, 3, 5} polytope and its derivative constructions.