Crystal structures of dimetal terephthalate di­hydroxides, M2(C8H4O4)(OH)2 (M = Co, Ni, Zn) from powder diffraction data and DFT calculations

Markun, E.L.; Jensen, D.A.; Vegetabile, J.D.; Kaduk, J.A.

doi:10.1107/S2056989022005023

Acta Crystallographica Section E
Acta Crystallographica
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Figure 2
Comparison of the Rietveld-refined (red) and VASP-optimized (blue) structures of Co₂(C₈H₄O₄)(OH)₂. The r.m.s. Cartesian displacement is 0.125 Å.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 78| Part 6| June 2022| Pages 584-589

https://doi.org/10.1107/S2056989022005023

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