Structural transformation of Sb-based high-speed phase-change material

On heating, amorphous Ag_3.1In_3.7Sb_76.4Te_16.5 crystallizes at 416 K in an A7 structure type with atomic sites randomly occupied by the four constituent elements. At 545 K the compound decomposes into two crystalline phases: AgInTe₂ is stable up to the melting point, while Sb₈₉Te₁₁ has a modulated layer structure with a temperature-dependent layer period.

On the structural relations of malachite. II. The brochantite MDO polytypes

The crystal structures of malachite and brochantite are shown to be composed of topologically equivalent building blocks, which are also involved in the brochantite polytypism.

Comparative structural study of decagonal quasicrystals in the systems Al–Cu–Me (Me = Co, Rh, Ir)

Comparative structural study of the decagonal quasicrystals of the Al–Cu–Me (Me = Co, Rh, Ir) family.

Mode-crystallography analysis and magnetic structures of SrLnFeRuO₆ (Ln = La, Pr, Nd) disordered perovskites

The orthorhombic crystal structures of SrLnFeRuO₆ (Ln = La, Pr, Nd) form through distortions of the cubic perovskite structure type by two out of a possible five normal modes. Canted antiferromagnetic or ferrimagnetic order is found at low temperatures.

Dinuclear oxo­fluorometallates as a new structural type of d⁰ transition metal oxofluoride compound

Two kinds of dimers in the crystal structures of A₃[M₂O_xF_11 − x]·(AF)_0.333 (A = K, Rb, NH₄; M = Nb, Mo, W; x = 2, 4) representing a new structural type of d⁰ transition metal oxofluoride compound are reported.

Structures from MnX₂ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers

The crystal chemistry of manganese(II) halides with racemic and enantiopure proline has been systematically explored. The reaction with an enantiopure amino acid results in three different chain polymers whereas racemic proline gives mononuclear isomorphous complexes independent of the nature of the halide.

Hydrothermal synthesis and crystal structure of novel bis­(6-carboxypyridine-2-carboxylato-κ³O²,N,O⁶)nickel(II) trihydrate, Ni(Hpydc)₂·3H₂O

The title compound Ni(Hpydc)₂·3H₂O is found to form a porous metal-organic framework (MOF) structure. Nickel ions are coordinated by two tridentate ionic organic ligands. The framework is completed by multiple hydrogen bonds between organic moieties.

Charge-density distribution in potassium di­hydrogen phosphoglycolate – a comparison of phosphate and phosphonate groups

Charge-density distribution in potassium dihydrogen phosphoglycolate, K(HO₃POCH₂COOH), has been studied experimentally and by density-functional theory (DFT) calculations; the results have been compared with simple phosphonates.

The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms

The oxygen-bridged dimer of boron subphthalocyanine [μ-oxo-(BsubPc)₂] has been crystallized in solvated form and, by sublimation, in solvent-free form. The arrangement of the complexes in the solvent-free crystals is essentially different from the arrangement in solvated crystals.

Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye

The multipolar charge density of a new polymorph of coumarin-102 was determined experimentally and compared with that obtained through a database transfer approach. Atomic charges as well as total and interatomic electrostatic forces were computed based on the electric field and Maxwell tensor flux through atomic basin surfaces.

Structures of four polymorphs of the pesticide di­thianon solved from X-ray powder diffraction data

The crystal structures of four polymorphs of the pesticide dithianon with Z′ from 1 to 3 were elucidated by laboratory X-ray powder diffraction. Three polymorphs crystallize in non-centrosymmetric space groups and molecules pack via weak interactions between quinoid moieties.

Solvatomorphism of 9,9′-[1,3,4-thia­diazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis­[9H-carbazole]: isostructurality, modularity and order–disorder theory

The structural relationships of six solvates of 9,9′-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole] are analyzed using the concepts of isostructurality, modularity and polytypism.

The polymorphs of ROY: application of a systematic crystal structure prediction technique

A systematic methodology for crystal structure prediction is shown to successfully identify the seven known polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY, five of which are within the 12 lowest energy structures.