[IUCr 2014 Congress]

Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 6 (December 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Reduction of volumes of the voids in the crystal structures of DL-alanine and L-alanine on application of 6 GPa of pressure. Yellow voids are shown within the ball-and-stick structure models. The molecules as well as the topologies and symmetries of their packings are preserved over the whole pressure range of 0-6 GPa. See Fig. 4 in Tumanov & Boldyreva [(2012), Acta Cryst. B68, 412-423].

research papers


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Acta Cryst. (2013). B69, 527-533  [ doi:10.1107/S2052519213024378 ]

Tb3Sn7: polymorphism and crystal structure of high-temperature modification

I. Oshchapovsky, V. Pavlyuk and I. Chumak

Synopsis: The temperatures of non-variant transformations in the tin-rich side of the Tb-Sn binary system were refined using differential scanning calorimetry. The crystal structure of [beta]Tb3Sn7 was determined for the first time from single-crystal diffraction data. The structures of [alpha]- and [beta]-modifications were analysed and a possible mechanism of polymorphic transformation proposed.

Online 23 October 2013


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Acta Cryst. (2013). B69, 534-540  [ doi:10.1107/S205251921302993X ]

Crystal and magnetic structures of hexagonal YMnO3

C. J. Howard, B. J. Campbell, H. T. Stokes, M. A. Carpenter and R. I. Thomson

Synopsis: The available data on the structural and magnetic transitions in hexagonal YMnO3 have been reviewed, making use of computer-aided symmetry analysis to list possible crystal and magnetic structures, and taking account of the capability of different methods to distinguish them. A favoured transformation sequence is presented.

Online 18 November 2013


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Acta Cryst. (2013). B69, 541-546  [ doi:10.1107/S2052519213028248 ]

Single-crystal metastable high-temperature C2/c clinoenstatite quenched rapidly from high temperature and high pressure

A. Yoshiasa, A. Nakatsuka, M. Okube and T. Katsura

Synopsis: The single crystal of the C2/c HT-CEn end-member is synthesized by rapid pressure-temperature quenching. It is suggested that the single crystal has been formed from the high-pressure clinoenstatite.

Online 18 November 2013


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Acta Cryst. (2013). B69, 547-555  [ doi:10.1107/S2052519213029436 ]

Modulated crystal structure of Pr2SbO2

O. V. Magdysyuk, J. Nuss and M. Jansen

Synopsis: The crystal structure of commensurately modulated Pr2SbO2 was solved in the orthorhombic superspace group Immm(0[beta]0)000 from a crystal twinned by reticular pseudomerohedry. The formation of Zintl-type Sb2--Sb2- dumbbells in Pr23+Sb2-O22- is considered to be responsible for its semiconducting properties.

B-IncStrDB references: 8292Ebau5x, 8312EnSPI5, 8332EyvURZ and 8352EqCIs1

Online 18 November 2013


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Acta Cryst. (2013). B69, 556-562  [ doi:10.1107/S2052519213028881 ]

Applicability study of the structure-factor phase method for determining the polarity of binary semiconductors

J. Cao, C. Guo and H. Zou

Synopsis: The applicability of the structure-factor phase method in determining the polarity of binary semiconductors is investigated by dynamical simulations of convergent-beam electron diffraction. It was found that this method is efficient to determine the polarity of a sphalerite structure under certain conditions, and, reversely, limited to determine the polarity of a wurtzite structure.

Online 18 November 2013


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Acta Cryst. (2013). B69, 563-569  [ doi:10.1107/S2052519213025268 ]

Cationic radii from structures of extremely compressed solids

S. S. Batsanov

Synopsis: A novel system of cationic radii for metals is proposed, based on the compressibilities of solids at ultra-high pressures.

Online 1 November 2013


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Acta Cryst. (2013). B69, 570-583  [ doi:10.1107/S2052519213024238 ]

Kermesite, Sb2S2O: crystal structure revision and order-disorder interpretation

J. Hybler and S. Durovic

Synopsis: The structure of kermesite, Sb2S2O, was refined and interpreted as an order-disorder (OD) structure of layers. The maximum-degree-of-order (MDO) polytypes are derived, twinning explained, and desymmetrization discussed and evaluated. The interpretation requires the use of a non-standard pseudo-monoclinic octuple unit cell with extra centering points. Its relation to the primitive triclinic cell is displayed in the picture.

Online 23 October 2013


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Acta Cryst. (2013). B69, 584-588  [ doi:10.1107/S2052519213024093 ]

Sodium manganese fluorosulfate with a triplite structure

P. Barpanda, C. D. Ling, G. Oyama and A. Yamada

Synopsis: The crystal structure of NaMnSO4F fluorosulfate compound has been solved, refined and compared with other alkali metal fluorosulfates and naturally occurring triplite-type minerals.

Online 1 November 2013


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Acta Cryst. (2013). B69, 589-594  [ doi:10.1107/S2052519213024664 ]

Orientation domains in vacancy-ordered titanium monoxide

C. Guo, S. Jia, W. Meng, H. Zheng, L. Jin, Y. Liu, J. Shi and J. Wang

Synopsis: Twelve orientation domain variants in vacancy-ordered titanium monoxide TiOx and the crystallographic relationships among them were analyzed systematically by combining the group theory analysis and the electron diffraction technique.

Online 23 October 2013


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Acta Cryst. (2013). B69, 595-602  [ doi:10.1107/S2052519213024573 ]

Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study

R. R. Choudhury, R. Chitra, N. Aliouane and J. Schefer

Synopsis: The crystal structure of glycine silver nitrate (GSN) in a ferroelectric phase has been obtained by single-crystal neutron diffraction. It is suggested that the second-order Jahn-Teller behavior of the Ag ion in GSN leads to the structural phase change.

Online 23 October 2013


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Acta Cryst. (2013). B69, 603-612  [ doi:10.1107/S2052519213025980 ]

Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures

W. Clegg and D. M. Tooke

Synopsis: Polymeric alkali metal compounds with the simple formulae M(pyridonate)(solvent)n display some novel structural features, including bridging of two metal ions by the N atom of a pyridonate ligand and quadruple bridging by water molecules.

Online 1 November 2013


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Acta Cryst. (2013). B69, 613-620  [ doi:10.1107/S2052519213029618 ]

Supramolecular association via Sb...S and C-H...S interactions in dimeric tris(N,N-dimethyldithiocarbamato-S,S')antimony(III): an approach to overcome the concept of steric bulk on such interactions

H. P. S. Chauhan and J. Carpenter

Synopsis: Analysis of the supramolecular interactions found in some dimeric tris(alkyl and/or aryldithiocarbamato)antimony(III) compounds.

Online 18 November 2013


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Acta Cryst. (2013). B69, 621-628  [ doi:10.1107/S2052519213027267 ]

Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2[lambda]5-benzo[e][1,2]oxaphosphinin-4-one

M. Malecka, S. Mondal, S. van Smaalen and C. Paulmann

Synopsis: Experimental and theoretical electron densities of an oxaphosphinane derivative are presented. The existing intramolecular hydrogen bond is found to be an isolated hydrogen bond as opposed to a possible resonance-assisted hydrogen bond. P-O bonds are found to possess a high degree of ionicity.

Online 18 November 2013


short communications


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Acta Cryst. (2013). B69, 629-633  [ doi:10.1107/S2052519213027905 ]

Clarification of possible ordered distributions of trivalent cations in layered double hydroxides and an explanation for the observed variation in the lower solid-solution limit

I. G. Richardson

Synopsis: The sequence of hexagonal ordered distributions of trivalent cations that are possible in the octahedral layer of layered double hydroxides is clarified, including the link between the composition and the supercell a parameter. A plausible explanation is provided for the observed variation in the lower solid-solution limit.

Online 18 November 2013


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