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Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison
Alagappa Rammohan1, Amy A Sarjeant2, James A Kaduk3
1Atlantic International University, Honolulu, HI, USA.
Abstract:
The crystal structure of tricaesium citrate monohydrate, 3Cs+·C6H5O73-·H2O, 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 hy-droxy group forms the usual S(5) hydrogen bond with the central carboxyl-ate group, and the water mol-ecule acts as a donor in two strong hydrogen bonds.
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