U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiVOF3 by Materials Project
Abstract
LiVOF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 2.04–2.22 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.68 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.00 Å. O2- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonalmore »
- Publication Date:
- Other Number(s):
- mp-764760
- 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; crystal structure; F-Li-O-V; LiVOF3
- OSTI Identifier:
- 1295271
- DOI:
- https://doi.org/10.17188/1295271
Citation Formats
Materials Data on LiVOF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1295271.
Materials Data on LiVOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1295271
2020.
"Materials Data on LiVOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1295271. https://www.osti.gov/servlets/purl/1295271. Pub date:Wed Jun 03 20:00:00 EDT 2020
@article{osti_1295271,
title = {Materials Data on LiVOF3 by Materials Project},
abstractNote = {LiVOF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 2.04–2.22 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.68 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.00 Å. O2- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.},
doi = {10.17188/1295271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}