Journal
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE
Volume 69, Issue -, Pages I11-+Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600536813001499
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Funding
- National Research Foundation of Korea
- Ministry of Education, Science and Technology [2011-0011309]
- National Research Foundation of Korea [2011-0011309] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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 infinity(3)[V-2(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).
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