U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3VF6 by Materials Project
Abstract
Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-767671
- 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:
- 1297786
- DOI:
- https://doi.org/10.17188/1297786
Citation Formats
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297786.
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States. doi:https://doi.org/10.17188/1297786
The Materials Project. 2020.
"Materials Data on Li3VF6 by Materials Project". United States. doi:https://doi.org/10.17188/1297786. https://www.osti.gov/servlets/purl/1297786. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297786,
title = {Materials Data on Li3VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.96–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom.},
doi = {10.17188/1297786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}