U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3VF6 by Materials Project
Abstract
Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765499
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3VF6; F-Li-V
- OSTI Identifier:
- 1296080
- DOI:
- https://doi.org/10.17188/1296080
Citation Formats
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296080.
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States. doi:https://doi.org/10.17188/1296080
The Materials Project. 2020.
"Materials Data on Li3VF6 by Materials Project". United States. doi:https://doi.org/10.17188/1296080. https://www.osti.gov/servlets/purl/1296080. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1296080,
title = {Materials Data on Li3VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.},
doi = {10.17188/1296080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}