Received 18 December 2012
The structure of Li3V2(PO4)3 has been reinvestigated from single-crystal X-ray data. Although the results of the previous studies (all based on powder diffraction data) are comparable with our redetermination, all atoms were refined with anisotropic displacement parameters in the current study, and the resulting bond lengths are more accurate than those determined from powder diffraction data. The title compound adopts the Li3Fe2(PO4)3 structure type. The structure is composed of VO6 octahedra and PO4 tetrahedra by sharing O atoms to form the three-dimensional anionic framework 3[V2(PO4)3]3-. The positions of the Li+ ions in the empty channels can vary depending on the synthetic conditions. Bond-valence-sum calculations showed structures that are similar to the results of the present study seem to be more stable compared with others. The classical charge balance of the title compound can be represented as [Li+]3[V3+]2[P5+]3[O2-]12.
For the isotypic Li3Fe2(PO4)3 structure, see: Patoux et al. (2003). Structural studies of Li3V2(PO4)3 based on powder diffraction data have been reported previously by Yin et al. (2003); Patoux et al. (2003); Kuo et al. (2008); Yang et al. (2010); Fu et al. (2010). For ionic radii, see: Shannon (1976). For bond-valence calculations, see: Adams (2001). For the Inorganic Crystal Structure Database, see: ICSD (2012).
Data collection: RAPID-AUTO (Rigaku, 2006); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Farrugia, 2012).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2716 ).
This research was supported by the Basic Science Research Program through the National Research Foundation of Korea funded by the Ministry of Education, Science and Technology (grant No. 2011-0011309).
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