Role of lone-pair electron localization in temperature-induced phase transitions in mimetite

Cametti, G.; Nagashima, M.; Churakov, S.V.

doi:10.1107/S2052520622006254

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

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Figure 5
Detail of the DFT-optimized structure of mimetite-M showing the position of the ELF isosurfaces for Pb1B (a) and Pb1A sites (b). Colour code as in Fig. 3

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 4| August 2022| Pages 618-626

https://doi.org/10.1107/S2052520622006254

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