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 2 December 2018

Insight from Electron Density and Energy Framework Analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules

Charge density and energy framework analysis provides quantitative insights into the relevance of intermolecular interactions and transport properties in fluoro substituted TCNQ family of molecules

Accepted 14 November 2018

Structural complexity of natural uranyl sulfates


Accepted 14 November 2018

Epitaxial growth and structure of cobalt ferrite thin films with large inversion parameter on Ag(001)

Cobalt ferrite films about 4 nm thick were grown epitaxially on Ag(001) by molecular-beam epitaxy using a three-step method. Their spinel structure was solved by in situ grazing-incidence X-ray diffraction. The study is focused on the quantitative determination of inversion in the ferrite structure, which is a crucial parameter in determining its properties as a spin filter. This is tackled by employing an innovative technique as applied to ultrathin films, resonant X-ray diffraction.

Accepted 6 November 2018

SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

Introduced here is the new software tool softBV for the rapid prediction of migration barriers, attempt frequencies, conductivities and surface energies in structure models of solids utilizing a bond-valence-based adaptable force field.

Accepted 2 November 2018

Study of stacking interactions between two neutral tetra­thia­fulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

Stacking interactions in which two TTF molecules are displaced along the longer C2 axis of molecule are dominant in crystal structures. The most frequent geometry has the strongest stacking interaction (−9.96 kcal mol−1), calculated at very accurate CCSD(T)/CBS level. The other frequent geometries in crystal structures are also similar to very stable geometries of the minima at calculated potential energy curves.


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