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The crystal structures of the isostructural compounds dipotassium rubidium citrate monohydrate, K 2 RbC 6 H 5 O 7 (H 2 O), and potassium dirubidium citrate monohydrate, KRb 2 C 6 H 5 O 7 (H 2 O), have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The compounds are isostructural to K 3 C 6 H 5 O 7 (H 2 O) and Rb 3 C 6 H 5 O 7 (H 2 O), 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 M O 6 and M O 7 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.

acta crystallographica. section e, crystallographic communications

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