Structural properties of defective (CH₃NH₃)₂Cu(Cl_1–xBr_x)₄ compounds

The crystal structures of (CH₃NH₃)₂Cu(Cl_1–xBr_x)₄ compounds have been investigated by means of synchrotron powder X-ray diffraction and pair distribution function analysis at room temperature. New insights are gained about the structural properties of these compounds, suggesting a monoclinic symmetry induced by the co-operative orbital ordering produced by the Jahn–Teller distortion characterizing the 3d⁹ Cu²⁺ ion.

N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning

Single crystals of the N-iodosaccharin–pyridine adduct (NISac·py) undergo reversible mechanical twinning under pressure; the twinned structure is only slightly less stabilized than the untwinned one. Under pressure, the halogen-bonding interactions taking place within the NISac·py complex evolve as a result of changes in the crystalline environment.

Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid iso­propyl ester

The single-crystal-to-single-crystal phase transition observed for glycyrrhetinic acid isopropyl ester is triggered by tem­per­ature change and causes the rebuilding of the structural motifs. The low-tem­per­ature phase is isostructural with glycyrrhetinic acid methanol solvate, while the high-tem­per­ature phase is isostructural with glycyrrhetinic acid ethyl ester.

Ab initio simulations of α- and β-ammonium carbamate (NH₄·NH₂CO₂), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffraction

The results of ab initio simulations carried out using density functional theory on two polymorphs of ammonium carbamate are reported. Also reported is a refined crystal structure of deuterated α-ammonium carbamate from high-resolution neutron powder diffraction data, with thermal expansion measurements from 4.2 to 180 K.

Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals

Inspired by the field of high-entropy oxides, garnet crystals from the system (Lu,Y,Ho,Dy,Tb,Gd)₃Al₅O₁₂ were formulated and grown by the micro-pulling-down method. Crystals with a small rare-earth average ionic radii (AIR) are a single phase, while crystals with a large AIR form a secondary perovskite phase.

A modulated structure derived from the XA-type Mn₂RuSn Heusler compound

A new modulated structure derived from the XA-type Mn₂RuSn Heusler compound has been observed and characterized. The structural model has been proposed on the basis of the unit cell of the XA phase and the antiphase boundary shift.

Mol­ecular structures of two copper com­plexes with the pharmaceuticals nor­flox­acin and tin­idaz­ole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction

The structural, spectroscopic and thermal characterization of the novel com­pounds [Cu(nor­flox­acin)₂]SO₄·7H₂O and [Cu(NO₃)₂(tin­id­az­ole)₂] with potential use as anti­microbial agents is presented.

Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability

Fourteen new belousovite-related compounds have been prepared via melt and evaporation techniques. They adopt the layered structure and constitute a morphotropic series. The apophyllite-type layers in these structures undergo different corrugations, increasing sharply for CsZn(SO₄)I.

Polymorphic transition due to grinding: the case of 3-[1-(tert-but­oxy­carbonyl)­azetidin-3-yl]-1,2-oxaz­ole-4-carb­oxy­lic acid

A polymorphic transition was found for 3-[1-(t-but­oxy­carbonyl)­azetidin-3-yl]-1,2-oxazole-4-carb­oxy­lic acid during a grinding process. Metastable and more stable polymorphic structures differ by a molecular conformation and crystal structure organization. Pre-conditions of a polymorphic transition and changes in molecular and crystal structure are studied using experimental and quantum-chemical methods.

Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes

A family of amino-acid-based coordination complexes is presented along with a study of the impact of the structural features delivered by the metal-ion identity and ligand, in their supramolecular and electrochemical properties.

Synthesis and investigation of the thermal properties of [Co(NH₃)₆][Co(C₂O₄)₃]·3H₂O and [Ir(NH₃)₆][Ir(C₂O₄)₃]

This work contains new data on the tem­per­ature-dependent synthesis of iridium and cobalt com­plex salts, as well as a detailed study of their thermal properties.

Crystal structure, absolute configuration and characteristic tem­per­atures of SmFe₃(BO₃)₄ in the tem­per­ature range 11–400 K

The crystal structure of samarium iron borate, SmFe₃(BO₃)₄, grown by the solution-melt technique using fluxes based on Bi₂Mo₃O₁₂ and Li₂WO₄, was analyzed with regard to the synthesis conditions and tem­per­ature. The studies were carried out using energy-dispersive X-ray fluorescence spectroscopy, X-ray spectral energy-dispersive microanalysis, single-crystal X-ray structure analysis and Mössbauer absorption spectroscopy. The characteristic tem­per­atures were calculated.

Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phospho­rus⋯iodine halogen bond in a bis­(di­cyclo­hexyl­phenyl­phosphine)(1,6-di­iodo­perfluoro­hexane) cocrystal

The halogen-bonded cocrystal bis(di­cyclo­hexyl­phenyl­phosphine)(1,6-di­iodo­perfluoro­hexane) is prepared mechanochemically and investigated by X-ray crystallography and solid-state NMR spectroscopy, revealing the presence of a rare C—I⋯P halogen bond.

Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation study

Density functional theory (DFT) calculations with an advanced meta generalized gradient approximation (mGGA) functional were used to analyze electron trapping in cubic Lu₂O₃ doped with Hf. Basic `Hf-substitutes-Lu' doping does not correspond to the deep traps observed experimentally in Lu₂O₃:Tb,Hf and Lu₂O₃:Pr,Hf, while more complex defects likely do.