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 13 October 2018

A crystallographic excursion in the extraordinary world of minerals: the case of Cu- and Ag-rich sulfosalts

The structural behavior of copper and silver in selected natural sulfosalts where these elements play a major role is reviewed.

Accepted 11 October 2018

Copper minerals from volcanic exhalations – a unique family of natural compounds: crystal chemical review

The crystal chemical characterization of copper minerals (96 oxysalts, chlorides and oxides belonging to 80 structure types) formed in volcanic fumaroles is given, including the data on complexes of Cu2+-centred polyhedra in the structures and on cationic and anionic isomorphism. Significant crystal chemical difference between minerals formed in hot (> 200°C) and moderately hot (50–150°C) zones of fumaroles is shown; all high-temperature minerals are H-free and Cu2+ cation exhibits in them strong affinity to 4- and 5-fold coordination, unlike, moderate-temperature fumarolic copper minerals mainly contain OH and/or H2O and Cu2+ shows in them affinity to octahedral coordination, as well as in Cu minerals formed in the oxidation zone of chalcogenide ores.

Accepted 8 October 2018

Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in infinite chains of di­chloro­methane

Supramolecular assemblies of halogenated and hydroxyl hydrazones derived from pharmaceuticals are governed by I⋯N and I⋯π halogen bonds or O-H⋯N hydrogen bonds. An unexpected linear arrangement of clathrated di­chloro­methane molecules bound through type I and II halogen bonds is observed. Theoretical calculations support the crystallographic study.

Accepted 4 October 2018

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. All calculations have been performed on ab initio level using DFT-LDA and hybrid HSE functionals.

Accepted 26 September 2018

Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study

The experimental electron-density distribution in two isostructural complexes, tetra­kis(μ2-acetato)-di­aqua-di-copper(II) [H2OCu(ac)2Cu(ac)2H2O] (I), and tetra­kis(μ2-acetato)-di­aqua-di-chromium(II), [H2OCr(ac)2Cr(ac)2H2O] (II) has been studied and compared.

Accepted 26 September 2018

Crystal and solution structures of calcium complexes relevant to problematic waste disposals: calcium gluconate and calcium isosaccharinate

The crystal structures of Ca-α-D-isosaccharinate and Ca-D-gluconate, including the location of hydroxyl hydrogen sites, were elucidated by using a synchrotron source.

Accepted 24 September 2018

Theoretical study of charge-transport and optical properties of indeno[1,2-b]fluorene-6,12-dione-based semiconducting materials

The conducting and optical properties of a series of indeno[1,2-b]fluorene-6,12-dione (IFD)-based molecules have been systematically studied and the influences of butyl, butyl­thio and di­butyl­amino substituents on reorganization energies, intermolecular electronic couplings and charge injection barriers of IFD have been discussed.

Accepted 22 September 2018

Martensitic transformation, electronic structure and magnetism in D03-ordered Heusler Mn3Z (Z = B, Al, Ga, Ge, Sb) alloys

Mn3Al shows great potential for application as a ferromagnetic shape memory alloy. Moreover, not only did the martensitic transformation occur in Mn3Al, it was also observed in similar D03-ordered Mn3Z (Z = B, Ga, Ge, Sb) compounds.

Accepted 20 September 2018

Role of halogen-involved intermolecular inter­actions and existence of isostructurality in the crystal packing of —CF3 and halogen (Cl or Br or I) substituted benzamides

A total of 23 benzamides are obtained through a facile reaction between aniline and benzoyl chloride to analyse the halogen-mediated non-covalent interactions in the presence of a strong N—H⋯O hydrogen bond. A detailed quantitative evaluation has been performed on the nature, energetics, electrostatic contributions, and topological properties of short and directional intermolecular interactions derived from the electron density on halogenated benzamides in the solid state. The occurrence of three-, two-, and one-dimensional isostructurality in halogen (Cl or Br or I) substituted benzamides analogues are also investigated. TOO LONG, please reduce

Accepted 20 September 2018

Cocrystals with tunable luminescence colour self-assembled in a predictable way

Cocrystals consisting of acenaphthene and haloperfluoro­benzenes with tunable luminescence colour are assembled in a predictable way. Please provide more than just the title

Accepted 17 September 2018

Triamterene–furosemide salt: structural aspects and physicochemical evaluation


Accepted 13 September 2018

Fundamental aspects of symmetry and order parameter coupling for martensitic transition sequences in Heusler alloys

The combinations of phase transitions which occur in Heusler alloys in terms of order parameters and symmetry have been analysed using a group theoretical approach. It is shown how this approach can be applied to relevant examples.

Accepted 13 September 2018

Ab initio structure determination of [Eu5(C2H4O2)6(CH3CO2)3]n by X-ray powder diffraction


Accepted 29 August 2018

Aravaite, Ba2Ca18(SiO4)6(PO4)3(CO3)F3O: modular structure and disorder of a new mineral with single and triple antiperovskite layers

The crystal structure of the new mineral aravaite was solved using synchrotron radiation and its disorder is modelled.

Accepted 10 August 2018

Dehydration of microporous vanadosilicates: the case of VSH-13Na

VSH-13Na crystals represent coherent intergrowths of two polytypes (allotwinning) characterized by different orientations of the V=O apical bond in the VO5 pyramids. The dehydration behaviour of this composite structure is presented in comparison with natural vanadosilicates.

Accepted 18 July 2018

A priori bond-valence and bond-length calculations in rock-forming minerals

A priori bond valences and bond lengths are calculated for a series of rock-forming minerals. Comparison of a priori and observed bond lengths allows structural strain to be assessed for those minerals.


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