U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiV2OF5 by Materials Project
Abstract
LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_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 twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765917
- 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; LiV2OF5; F-Li-O-V
- OSTI Identifier:
- 1296418
- DOI:
- https://doi.org/10.17188/1296418
Citation Formats
The Materials Project. Materials Data on LiV2OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296418.
The Materials Project. Materials Data on LiV2OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1296418
The Materials Project. 2020.
"Materials Data on LiV2OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1296418. https://www.osti.gov/servlets/purl/1296418. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296418,
title = {Materials Data on LiV2OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_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 twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.},
doi = {10.17188/1296418},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}