Tricaesium citrate monohydrate, Cs(3)C(6)H(5)O(7)·H(2)O: crystal structure and DFT comparison

The crystal structure of tricaesium citrate monohydrate, 3Cs(+)·C(6)H(5)O(7) (3−)·H(2)O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. This compound is isostructural to the K(+) and Rb(+) compounds with the same formula. The three independent Cs cations are eight-, eight-, and seven-coordinate, with bond-valence sums of 0.91, 1.22, and 1.12 valence units. The coordination polyhedra link into a three-dimensional framework. The hy­droxy group forms the usual S(5) hydrogen bond with the central carboxyl­ate group, and the water mol­ecule acts as a donor in two strong hydrogen bonds.