Acta Cryst. (2013). B69, 344-355 [ doi:10.1107/S2052519213017442 ]
Abstract: Tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have (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 c and 2c 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.
Portable Document Format (PDF) file (117.7 kbytes)
To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.
The download button will force most browsers to prompt for a file name to store the data on your hard disk.
Where possible, images are represented by thumbnails.
Copyright © International Union of Crystallography