Materials Data on LiVSO4F3 by Materials Project
LiVSO4F3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.04 Å) and one longer (2.26 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.27–2.64 Å. V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.91 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.78–2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent V4+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1298195
- Report Number(s):
- mp-768092
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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