title: Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O.
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 ρc and ∇(2)ρc 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.
authors.affiliation: Institute of Low Temperature and Structural Research, PAS, Okólna 2, 50-422 Wrocław, Poland.
authors.forename: Vasyl
authors.initials: V
authors.lastname: Kinzhybalo
authors.forename: Adrian
authors.initials: A
authors.lastname: Mermer
authors.forename: Tadeusz
authors.initials: T
authors.lastname: Lis
authors.forename: Przemysław
authors.initials: P
authors.lastname: Starynowicz
keywords: charge density distribution; density functional calculations; hypodiphosphate; lithium