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 cation systems. The MO6 and MO7 coordination polyhedra share edges to form a three-dimensional framework. The water mol-ecule acts as a donor in two strong charge-assisted O-H?O hydrogen bonds to carboxyl-ate groups. The hydroxyl group of the citrate anion forms an intra-molecular hydrogen bond to one of the central carboxyl-ate oxygen atoms.

SUBMITTER: Cigler AJ 

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

REPOSITORIES: biostudies-literature