Four-position disorder of cationic protonated guanylurea in a stable three-dimensional network in the structure of a triple salt decavanadate complex (HGU⁺)(H₂Met²⁺)₂(H₃O⁺)(V₁₀O₂₈⁶⁻)·8H₂O

Diprotonated metformin, decavanadate and waters of hydration are integral in forming a strongly interacting charge-stabilized three-dimensional (3D) network structure. A fourfold substitutional/positional disordered monoprotonated guanylurea cation and a hydro­nium cation occupy spaces in the 3D network. The HGU⁺ cation has eight concerted N—H⋯O hydrogen bonds on one edge to the decavanadate anion suggesting it is a stable synthon in solution.

X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe²⁺)₂(Fe³⁺,Ti,Mg,Al)O₂(BO₃): an in situ temperature-dependent investigation (5 ≤ T ≤ 1650 K)

Azoproite (Mg,Fe²⁺)₂(Fe³⁺,Ti,Mg,Al)O₂(BO₃), an oxoborate of the ludwigite group, was investigated by a set of in situ low- and high-temperature methods. A refinement of its crystal structure from single crystal X-ray diffraction data (at 293 K) is provided for the first time. Thermal expansion of the mineral is slightly anisotropic (α_max/α_min = 1.1 and 1.5 × 10⁻⁶ K⁻¹ at 293 and 1293 K, respectively) and it is described in comparison with features of the crystal structure.

Zr₃Mn₃Sn₄Ga: a new hexagonal Ti₆Sn₅-type quaternary intermetallic

The crystal structure of Zr₃Mn₃Sn₄Ga, a new quaternary intermetallic crystallizing in the high-temperature hexagonal Ti₆Sn₅ type structure, is reported.

New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations

A new electron density model, resulting from cumulative refinement of multipole model parameters, is a very promising candidate for use in aspherical refinements of X-ray crystal structures. In addition, if truncated to the spherical level of approximation, it may become the basis of fast and still accurate estimations of electrostatic interaction energies.

Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt₂Cl₄(NH₃)₂{μ-HN=C(O)Bu^t}₂]

The synthesis and the structural characterization of a new dinuclear platinum(III) complex are presented. Lantern-shaped platinum(III) complexes have been shown to have antitumor activity, so this new complex should be screened through antitumor screening tests.

Correlated disorder and crystal structure of β-VOSO₄

The crystal structure and disorder in β-VOSO₄ has been elucidated through single-crystal diffraction and atomistic modeling. The structure was found to contain planar defects normal to the crystallographic b-axis, which cluster together resulting in domains of VO₆ octahedra with inverted vanadyl bonding patterns.

Structural transitions and mechanical properties of Zr₂C under ambient and high-pressure conditions

Seven viable stable and metastable crystalline phases of Zr₂C are predicted and characterized. A series of structural phase transitions of Fd3m → R3m → Cmcm → Cmca are identified as the pressure increased.

Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol

Eight cocrystals featuring an isoniazid derivative are synthesized and characterized. Most of the cocrystals show great similarity in hydrogen bonding between each other with only a few exceptions.

Evolution of intermolecular contacts with temperature and pressure in bromo­ethane and iodo­ethane – a comparative study

Preferences for formation and competition between halogen⋯halogen and halogen⋯H contacts have been studied for model compounds of monohalogenated ethanes.

Preparation and crystallographic characterization of 1H-tetrazole/NaClO₄ energetic cocrystal

The synthesis and crystallographic characterization of a novel energetic cocrystal 1H-tetrazole/NaClO₄ are presented. The results of the spectroscopic analyses exhibited peak shifts that indicate structural changes in bond lengths and angles owing to the cocrystallization.

Synthesis and structure of high-purity BaCe_0.25Mn_0.75O₃: an improved material for thermo­chemical water splitting

Synthesis of the perovskite-like layered 12R phase of BaCe_0.25Mn_0.75O₃ (12R-BCM) at higher yields (> 97 wt%) than previously reported. The influence of sintering temperature and redox cycling on the composition and weight fraction of secondary phases is investigated. The anisotropy between thermal expansion along the c-axis and within the ab plane is examined with synchrotron-based diffraction measurements.