issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

February 2018 issue

Highlighted illustration

Cover illustration: The novel crystal structure of cesbronite is composed of corrugated sheets of edge-sharing CuO6 and (Cu0.5Te0.5)O6 octahedra and shows well defined ordering of Cu and Te, see Missen et al. [(2018). Acta Cryst. B74, 24-31].

research papers


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Labuntsovite-Fe from a peralkaline pegmatite located on mount Nyorkpakhk, in the Khibiny alkaline complex, Kola Peninsula, Russia, has been investigated by means of electron microprobe analyses, single-crystal X-ray structure refinement, and IR and Raman spectroscopies. The equation of state resulted in the bulk modulus K = 72 (2) GPa, K′ = 3.7 (2) and V0 = 1363 (2) Å3.

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The structure of a novel nonlinear optical 8-hydroxyquinolinium hydrogen squarate single crystal and the three-dimensional expansion of its supramolecular chain are reported. Hirshfeld surface analysis shows that the 8-hy­droxy­quinolinium cation and the hydrogen squarate mono-anion are connected through O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.

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The novel crystal structure of cesbronite has been determined. It is composed of corrugated sheets of edge-sharing CuO6 and (Cu0.5Te0.5)O6 octahedra and shows well defined ordering of Cu and Te.

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Five crystal structures obtained from co-crystallization experiments of ortho-phenyl­enedi­amine with substituted aromatic acids (phthalic acid, salicylic acid, 4-hy­droxy­benzoic acid, 4-nitro­benzoic acid and 3,5-di­nitro­benzoic acid) are reported. The formation of heterosynthons between cation and anion in the five salts is discussed.

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The concept of using a structural mimic for accessing and identifying the most important solid-state structural features in target molecules that are difficult to crystallize is explored.

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Bond-length distributions have been examined for 84 configurations of the lanthanide ions and 22 configurations of the actinide ions bonded to oxygen. The lanthanide contraction for the trivalent lanthanide ions bonded to O2− is shown to vary as a function of coordination number and to diminish in scale with increasing coordination number.

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Bond-length distributions are examined for 33 configurations of the metalloid ions and 56 configurations of the post-transition metal ions bonded to oxygen. Lone-pair stereoactivity is discussed.

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Bond-length distributions are examined for three configurations of the H+ ion, 16 configurations of the group 14–16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen. Lone-pair stereoactivity for ions bonded to O2− is discussed, as well as the polymerization of the PO4 group.

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In the crystal structure of KMn2V3O10, tetramers of MnO6 octahedra sharing edges and trimers of VO4 tetrahedra sharing vertices are linked in a three-dimensional framework with channels occupied by K3+ ions. The novel representative in the rare family of trivanadates orders antiferromagnetically at TN = 8.2 K.

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Single-crystal X-ray diffraction data was used to obtain reliable structural parameters, including H-atom positions, F and OH anion groups in spessartine and henritermierite.

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A single-crystal neutron diffraction study was performed on hydrogen incorporation in ringwoodite, which is the most important host mineral of water in the Earth's deep mantle. Its hydrogen incorporation mechanism, bonding geometry and occupancy at the relevant hydrogen site were unambiguously revealed.

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