U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li5VF8 by Materials Project
Abstract
Li5VF8 crystallizes in the orthorhombic Cmmm 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 LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent VF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.98 Å) and four longer (2.04 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with ten LiF6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V3+ atom to form a mixture of corner and edge-sharing FLi4V square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form a mixturemore »
- Publication Date:
- Other Number(s):
- mp-765894
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Li-V; Li5VF8; crystal structure
- OSTI Identifier:
- 1296393
- DOI:
- https://doi.org/10.17188/1296393
Citation Formats
Materials Data on Li5VF8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296393.
Materials Data on Li5VF8 by Materials Project. United States. doi:https://doi.org/10.17188/1296393
2020.
"Materials Data on Li5VF8 by Materials Project". United States. doi:https://doi.org/10.17188/1296393. https://www.osti.gov/servlets/purl/1296393. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1296393,
title = {Materials Data on Li5VF8 by Materials Project},
abstractNote = {Li5VF8 crystallizes in the orthorhombic Cmmm 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 LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent VF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.98 Å) and four longer (2.04 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with ten LiF6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V3+ atom to form a mixture of corner and edge-sharing FLi4V square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.},
doi = {10.17188/1296393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}