Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory

Hempler, D.; Schmidt, M.U.; van de Streek, J.

doi:10.1107/S2052520617005935

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Chemical structure of WUGKAL as published (consisting of four different chemical species) (a) and chemical structure after optimization by DFT-D (b).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 73| Part 4| August 2017| Pages 756-766

https://doi.org/10.1107/S2052520617005935

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