issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

December 2012 issue

Highlighted illustration

Cover illustration: A high-angle annular darkfield scanning transmission electron microscopy image of the decagonal quasicrystal Al72Co8Ni20 overlaid with a structure model. Clusters of type 1 (occupied center) highlight transition metal sites (white spheres) and clusters of type 2 (empty center) possess both transition metal and mixed aluminum/transition metal (red) sites. Decagonal-shaped clusters are outlined and exhibit two types of overlap as a unifying building feature of aperiodic quasicrystals of decagonal Al-Co-Ni, Al-Co-Cu and Al-Fe-Ni [Deloudi et al. (2011). Acta Cryst. B67, 1-17, based on Abe & Tsai (2004) J. Non-Cryst. Solids, 334, 198-201]. The 2011 Nobel prize in chemistry was awarded to D. Shechtman for his discovery of quasicrystals.

research papers


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On heating, amorphous Ag3.1In3.7Sb76.4Te16.5 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.

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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.

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

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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.

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Two kinds of dimers in the crystal structures of A3[M2OxF11 − 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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.
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