Materials Data on LiVF3 by Materials Project
LiVF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. There are two shorter (2.07 Å) and four longer (2.19 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with four equivalent LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and edges with two equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.
- 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:
- 1305238
- Report Number(s):
- mp-777676
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li2VF4 by Materials Project
Materials Data on Li2VF4 by Materials Project