Crystallization of the chalcogenide compound Sb₈Te₃

Crystallization of a sputtered Sb₈Te₃ film was investigated by powder X-ray diffraction.

Neutron powder diffraction refinement of PbZr_1 − xTi_xO₃

Rietveld refinement of different structural models using neutron diffraction data for a series of powders of lead zirconate titanate, PbZr_1 − xTi_xO₃, is described.

Charge-density distribution in hydrogen methylphosphonates of calcium and lithium

Calcium bis(hydrogen methylphosphonate), Ca(CH₃PO₃H)₂, and lithium hydrogen methylphosphonate, Li(CH₃PO₃H), have been studied by means of an analysis of the experimentally determined charge density accompanied by DFT calculations. Hyperpolarization and polarization effects have been assessed.

Hidden superlattice in Tl₂(SC₆H₄S) and Tl₂(SeC₆H₄Se) solved from powder X-ray diffraction

Powder diffraction patterns of Tl₂(SC₆H₄S) and Tl₂(SeC₆H₄Se) appear to lead to structures with one formula unit in the irreducible cell, but these have impossibly close H—H contacts. Only on very close inspection were additional weak reflections found that arise from orientational ordering of the phenylene bridges between the Tl—S or Tl—Se layers.

Effects of the [OC₆F₅] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^tBu)(CH₂R)₂ with penta­fluorophenol

α-Agostic interactions are revealed in one of a series of pentamethylcyclopentadienyltantalum imido complexes. Reactions of these complexes with pentafluorophenol afford chemical products that are influenced by electronic and steric effects, as shown by structural analysis.

On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydro­pyrimidine derivatives

The electron density features of substituted hydropyrimidine derivatives were characterized using the QTAIMC descriptors derived from the X-ray experimental electron density and DFT calculations. The application of these descriptors as transferable quantities suitable for prediction of the chemical properties of the molecular systems is discussed.

Intermolecular interactions and unexpected isostructurality in the crystal structures of the di­chlorobenzaldehyde isomers

The crystal structures of the dichlorobenzaldehyde isomers are analyzed in terms of the geometry and energies of their intermolecular interactions.