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Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li 4 P 2 O 6 ·6H 2 O
Author(s) -
Kinzhybalo Vasyl,
Mermer Adrian,
Lis Tadeusz,
Starynowicz Przemysław
Publication year - 2013
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
eISSN - 2052-5206
pISSN - 2052-5192
DOI - 10.1107/s2052519213017442
Subject(s) - covalent bond , delocalized electron , crystallography , electron localization function , ion , cationic polymerization , charge density , chemistry , crystal structure , electron , electron density , physics , quantum mechanics , organic chemistry
Tetralithium hypodiphosphate hexahydrate, Li 4 P 2 O 6 ·6H 2 O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have ( D 3 d ) 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 ρ c and ∇ 2 ρ 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.