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Structures of dipotassium rubidium citrate monohydrate, K₂RbC₆H₅O₇(H₂O), and potassium dirubidium citrate monohydrate, KRb₂C₆H₅O₇(H₂O), from laboratory X-ray powder diffraction data and DFT calculations.

ABSTRACT: The crystal structures of the isostructural compounds dipotassium rubidium citrate monohydrate, K₂RbC₆H₅O₇(H₂O), and potassium dirubidium citrate monohydrate, KRb₂C₆H₅O₇(H₂O), have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The compounds are isostructural to K₃C₆H₅O₇(H₂O) and Rb₃C₆H₅O₇(H₂O), but exhibit different degrees of ordering of the K and Rb cations over the three metal-ion sites. The K and Rb site occupancies correlate well to both the bond-valence sums and the DFT energies of ordered ca

SUBMITTER: Cigler AJ

PROVIDER: S-EPMC7534251 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Dataset Information

Structures of dipotassium rubidium citrate monohydrate, K₂RbC₆H₅O₇(H₂O), and potassium dirubidium citrate monohydrate, KRb₂C₆H₅O₇(H₂O), from laboratory X-ray powder diffraction data and DFT calculations.

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Structures of dipotassium rubidium citrate monohydrate, K2RbC6H5O7(H2O), and potassium dirubidium citrate monohydrate, KRb2C6H5O7(H2O), from laboratory X-ray powder diffraction data and DFT calculations.

OmicsDI is part of the ELIXIR infrastructure

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Structures of dipotassium rubidium citrate monohydrate, K₂RbC₆H₅O₇(H₂O), and potassium dirubidium citrate monohydrate, KRb₂C₆H₅O₇(H₂O), from laboratory X-ray powder diffraction data and DFT calculations.