U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2VF5 by Materials Project
Abstract
Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777680
- 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; Li2VF5; F-Li-V
- OSTI Identifier:
- 1305242
- DOI:
- https://doi.org/10.17188/1305242
Citation Formats
The Materials Project. Materials Data on Li2VF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305242.
The Materials Project. Materials Data on Li2VF5 by Materials Project. United States. doi:https://doi.org/10.17188/1305242
The Materials Project. 2020.
"Materials Data on Li2VF5 by Materials Project". United States. doi:https://doi.org/10.17188/1305242. https://www.osti.gov/servlets/purl/1305242. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305242,
title = {Materials Data on Li2VF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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 planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom.},
doi = {10.17188/1305242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}