Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 4 (August 2013)

research papers

Acta Cryst. (2013). B69, 344-355    [ doi:10.1107/S2052519213017442 ]

Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O

V. Kinzhybalo, A. Mermer, T. Lis and P. Starynowicz

Abstract: Tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have \bar 3m (D3d) symmetry. Analysis of the charge distribution (experimental and theoretically calculated) shows that the charges of the P atoms are lower than in phosphates and phosphonates, whereas the O charges are similar. Values of both [rho]c and [nabla]2[rho]c suggest that the P-P bond is a weak covalent one, while the P-O one is polarized covalent, with topological parameters similar to those of P-O bonds in phosphates or phosphonates. Theoretical calculations show that the hypodiphosphate anion is relatively insensitive to its coordination environment; this is brought about by the vicinity of cationic P atoms. The localization and delocalization indices have been computed and discussed.

Keywords: charge density distribution; density functional calculations; lithium; hypodiphosphate.

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