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 20 November 2015

Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbent

A combination of neutron powder diffraction and first-principles density functional theory calculations is used to understand the gas-sorption mechanisms of porous coordination polymers. This work overviews experimental and computational approaches taken to study these materials and the type of information that is obtained. This information includes the guest-responsive behaviour of the framework and the interaction between the host and the guest molecules, and between the guest molecules, that govern the gas sorption properties of the solid.

Accepted 20 November 2015

Structure–property relationships in lithium superionic conductors having a Li10GeP2S12-type structure

Based on neutron diffraction data, the present study reports the structural characteristics and related effects on conductivity for Li10GeP2S12 (LGPS)-type lithium superionic conductors.

Accepted 19 November 2015

Oxyanion induced variations in domain structure for amorphous cobalt oxide oxygen evolving catalysts, resolved by X-ray pair distribution function analysis

Amorphous thin-film oxygen evolving catalysts, OECs, of first-row transition metals show promise to serve as self-assembling materials in solar-driven, photoelectrochemical `artificial leaf' devises. This report demonstrates the ability to use high-energy X-ray scattering and atomic pair distribution function analyses, PDF, to resolve structure in amorphous metal oxide catalysts films, and is applied here to resolve domain structure differences induced by oxyanion substitution during the electrochemical assembly of amorphous cobalt oxide catalyst films.

Accepted 9 November 2015

Microwave-assisted synthesis and electrochemical evaluation of VO2 (B) nanostructures

An in-situ X-ray absorption spectroscopy comparison of nanostructured VO2 (B) positive intercalation electrodes synthesized by solvothermal and microwave assisted routes, highlighting the effect of morphological differences on electrochemical performance and oxidation state evolution, is presented.

Accepted 21 October 2015

Structural diversity in hybrid organic–inorganic lead iodide materials

The structures of seven hybrid organic–inorganic lead iodide compounds and solvates, related to the photovoltaic material methylammonium lead iodide, have been elucidated. The dimensionality of the inorganic lead iodide component varies from zero-dimensional, discrete [PbI6]4− anions to two-dimensional [PbI4]2− sheets depending on the geometry and hydrogen-bonding behaviour of the counter organic molecular cation.

Accepted 19 October 2015

Disorder in the composite crystal structure of the manganese `disilicide' MnSi1.73 from powder X-ray diffraction data

The crystal structure of the higher manganese silicide MnSi1.7 is disordered incommensurate composite at temperatures not higher than 1273 K.

Accepted 14 October 2015

Charge distribution as a tool to investigate structural details. IV. A new route to heteroligand polyhedra

A new, more general approach to treat heteroligand polyhedra in the Charge Distribution algorithm is presented.

Accepted 13 October 2015

A temperature-induced order–disorder phase transition in a novel 4-substituted 4,2:6′,4′′-terpyridine

A temperature driven, single-crystal to single-crystal, first-order phase transition is reported and the structures and interaction schemes in both phases analyzed. A π⋯π ↔ C—H⋯π `switching' is deemed to be a possible driving force of the transition.

Accepted 6 October 2015

Intrinsic flexibility of porous materials; theory, modelling and the flexibility window of the EMT zeolite framework

Framework materials possess intrinsic flexibility which can be investigated using geometric simulation. We review framework flexibility properties in energy materials and present novel results on the flexibility window of the EMT zeolite framework containing 18-crown-6 ether as a structure directing agent (SDA).

Accepted 4 October 2015

Salt Screening and Characterization of Ciprofloxacin

Accepted 2 October 2015

The crystal chemistry of inorganic metal boro­hydrides and their relation to metal oxides

Single- and poly-cation inorganic homoleptic metal borohydrides are discussed on the basis of their structural relationship to metal oxides.

Accepted 30 September 2015

Type II Bi1 − xWxO1.5 + 1.5x: a (3 + 3)-dimensional commensurate modulation that stabilizes the fast-ion conducting delta phase of bis­muth oxide

Type II Bi1 − xWxO1.5 + 1.5x is the first commensurate case among the known (3 + 3)-dimensional modulated δ-Bi2O3-related phases. The ability to refine a supercell model serves to validate the previously proposed crystal chemistry and modulated structure descriptions of these phases.

Accepted 30 September 2015

On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2

The similarities and differences between the electron density features in VB, V3B4 and VB2 derived from X-ray diffraction data as well as from theoretical calculations are analysed using quantum theory of atoms in molecules (QTAIM) descriptors.

Accepted 28 September 2015

Crystal behavior of potassium bromate under compression

The crystal behavior of potassium bromate was studied up to 15 GPa pressure by both angle-dispersive X-ray diffraction experiments and ab initio total-energy calculations.

Accepted 28 September 2015

Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)2(PCyp3)2]BF4

Photocrystallographic, IR analysis and DFT calculations reveal selective light-induced NO linkage isomerism in the dinitrosyl compound [RuBr(NO)2(PCyp3)2]BF4.

Accepted 24 September 2015

Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides

Hydrothermally grown single crystals of compositions ARE2F7 and ARE3F10 (A = K, Rb, Cs; RE = Y, La–Lu) have been studied by single-crystal X-ray diffraction. The study has identified a new structure type describing ARE2F7 compounds, and has extended the limits of the ARE3F10 structure types, while underscoring the importance of synthetic technique to directing the structure type.

Accepted 18 September 2015

Lithium chromium pyrophosphate as an insertion material for Li-ion batteries

A carbon-coated lithium chromium polyanion, LiCrP2O7/C, was electrochemically tested versus lithium and found to be active with a specific charge of 105 mAh g−1 in the 1.5–4.5 V versus Li+/Li potential window. Operando X-ray diffraction experiments showed a reversible insertion reaction mechanism attributed to the LiCrIIIP2O7/Li2CrIIP2O7 couple leading to amorphization in the potential region of 1.8–2.2 V versus Li+/Li.

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