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 6 June 2024

Following the guidelines for communicating commensurate magnetic structures: real case examples

Different examples are described on how to follow the Guidelines when reporting a commensurate magnetic structure.

Accepted 31 May 2024

A comparative study of the effect of high-pressure and low temperature on the crystal structure of lithium xanthinate hydrate

Anisotropic structural changes in crystalline lithium xanthinate hydrate on cooling to 100 K and on compression to 5.3 GPa were compared. A phase transition at ∼4 GPa was observed.

Accepted 29 May 2024

Supramolecular architectures in multicomponent crystals of imidazole-based drugs and tri­thio­cyanuric acid

The structures of three distinct forms (cocrystal, salt and a hybrid cocrystal of salt) of multicomponent crystals of imidazole-based drugs (metronidazole, ketoconazole and miconazole) with tri­thio­cyanuric acid as coformer are characterized. Their supramolecular architectures reflect the interplay between different molecular species.

Accepted 29 May 2024

Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction

The conformational energies and crystal energy landscapes for molecules XXXI and XXXII from the seventh blind test of crystal structure prediction are investigated with a variety of electronic structure methods. Whereas molecule XXXI can be modeled relatively straightforwardly, molecule XXXII proves challenging even for state-of-the-art quantum chemistry techniques.

Accepted 29 May 2024

New ion radii for oxides and oxysalts, fluorides, chlorides and nitrides


Accepted 13 May 2024

Magnetic structures in R5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction

Magnetic structures in R5Pt2In4 (R = Tb–Tm) are determined from neutron powder diffraction.

Accepted 3 May 2024

Multiscale structure of LaAlO3 from single-crystal X-ray diffraction

Multiscale structure, including macroscopic domain ratios, and the atomic scale structure of LaAlO3 perovskite oxide have been determined using synchrotron radiation single-crystal X-ray diffraction.

Accepted 1 May 2024

Ring formation of transition metal trichalcogenides TaSe3 using vapor liquid process[Formation of ring-shaped crystals of the transition metal trichalcogenide TaSe3 using a vapor–liquid process]

Demonstrated here is the successful growth of continuous, edgeless ring-shaped crystals of TaSe3 from the liquid phase.

Accepted 27 March 2024

Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test

Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.


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