forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 9 March 2017

Structural and Raman spectroscopic characterization of pyroxene-type compounds in the CaCu1−xZnxGe2O6 solid-solution series

The clinopyroxene CaCuGe2O6 transforms from P21/cC2/c with increasing replacement of Cu2+ by Zn2+. The structural phase change is characterized using single-crystal X-ray diffraction and temperature-dependent Raman spectroscopy.

Accepted 1 March 2017

Formation and distortion of iodido­antimonates(III): the first isolated [SbI6]3− octahedron

Two iodidoantimonates(III): (C4H12N2)3[SbI6]2·5H2O and (C4H12N2)[SbI4]2·4H2O, obtained by reacting Sb2O3 and piperazine in HI acid, show the different schemes of interactions: the hydrogen bonds, in (C4H12N2)3[SbI6]2·5H2O, form a network that favours the formation of significantly distorted isolated [SbI6]3– octahedra.

Accepted 21 February 2017

Growth, crystal structure, Hirshfeld surface, optical, piezoelectric, dielectric and mechanical properties of bis­(L-asparaginium hydrogensquarate) single crystal

Hirshfeld surface of bis­(L-asparaginium hydrogensquarate) monohydrate molecule along with O—H bond lengths with contact atoms [improve wording].

Accepted 20 February 2017

Sr1/2Ce5/141/7WO4: a new modulated ternary scheelite compound

A new ternary scheelite tungstate (Sr,Ce)WO4 phase was synthesized, with a two-dimensional incommensurately modulated structure linked to partial ordering of Sr, Ce cations and vacancies as was showed by high-resolution electron microscopy. The band gap of 3.2 eV makes it a promising violet emitting compound.

Accepted 15 February 2017

Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb13Sb7S24

The crystal structure of the mineral meneghinite, CuPb13Sb7S24, has been solved and refined as an incommensurate structure from X-ray single-crystal diffraction data in four-dimensional superspace. The very small departure from the commensurate value of the modulation raises the question if incommensurability in sulfosalts could be much more frequent than what previously thought.

Accepted 13 February 2017

Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains

The synthesis and the structural characterization of a cyclic hexapeptoid with four meth­oxy­ethyl and two propargyl side chains allows a discussion of the solid-state assembly of a hydrate crystal form (I) and an anhydrous crystal form (II). The relative amounts of forms I and II in the as-purified product were determined by Rietveld refinement and depend on the purification procedures.

Accepted 10 February 2017

Synthesis and crystal structure of pyrrolo­quinoline quinol (PQQH2) and pyrrolo­quinoline quinone (PQQ)

PQQ and PQQH2 molecules play an important role as a cofactor in alcohol- and glucose-de­hydrogenase reactions in bacteria. In the present study, the crystal structure analyses of PQQ and PQQH2 have been successfully elucidated for the first time.

Accepted 6 February 2017

Searching for stereoisomerism in crystallographic databases: algorithm, analysis and chiral curiosities

A computational approach for determining the chirality and stereoisomerism of chemicals in residues in crystallographic data entries is presented. The method is demonstrated for a dataset of 254 354 organic entries from the Cambridge Structural Database, revealing 409 kryptoracemates and 133 diastereomeric cocrystals.

Accepted 31 January 2017

Identification of a deleterious phase in photocatalyst based on Cd1 − xZnxS/Zn(OH)2 by simulated XRD patterns

The X-ray diffraction (XRD) pattern of a deleterious phase in the photocatalyst based on Cd1 − xZnxS/Zn(OH)2 contains two relatively intensive asymmetric peaks with d-spacings of 2.72 and 1.56 Å. Very small diffraction peaks with interplanar distances of (d) ≃  8.01, 5.40, 4.09, 3.15, 2.49 and 1.35 Å are characteristic of this phase but not always observed. To identify this phase, the XRD patterns were calculated for three models: sheet-like β-Zn(OH)2, sheet-like hydrozincite, Zn5(CO3)2(OH)6, and turbostratic hydrozincite. Simulations revealed the formation of nanocrystalline turbostratic hydrozincite-like phase. It was shown that this phase decomposes into ZnO in air above 473 K.

Accepted 31 January 2017

Ordered vacancy distribution in 2/1 mullite: a superspace model

A superspace model with complete vacancy ordering is presented based on X-ray diffraction of a 2/1 mullite sample with sharp satellite reflections. The results allow different conclusions of previous investigations of the last decades to be consolidated.

Accepted 29 January 2017

Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate

A novel polar material, C5H6N3O2(HSO4), was synthesized, and its structure was determined in two phases. The origin of the X-ray diffuse scattering in a high-temperature disordered phase is explained as a precursor effect of the long-range ordered low-temperature phase.

Accepted 23 January 2017

The impact of anion ordering on octahedra distortion and phase transitions in SrTaO2N and BaTaO2N

Anion (O/N) ordering was observed in BaTaO2N and SrTaO2N. A further Ta—O/N octahedra displacement (rotation about the c axis) distortion was observed in SrTaO2N.


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