Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation

González-López, J.; Cockcroft, J.K.; Fernández-González, Á.; Jimenez, A.; Grau-Crespo, R.

doi:10.1107/S2052520617007983

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

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Figure 1
Malachite-like (top) and rosasite-like (bottom) crystal structures of Co₂CO₃(OH)₂ as obtained from DFT calculations. The rosasite-like structure is displayed with the atomic positions shifted in a way that maximizes the coincidence with the malachite structure and does not follow the values listed in Table 2

. Colour shading is used to represent alternative cells with different values of the monoclinic angle. The green-shaded cell was used for the DFT calculations. Colour code: Co blue, C grey, O red and H white.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 73| Part 5| October 2017| Pages 868-873

https://doi.org/10.1107/S2052520617007983

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