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Title: Materials Data on Li3VF5 by Materials Project

Abstract

Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1-more » is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-777887
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; Li3VF5; F-Li-V
OSTI Identifier:
1305323
DOI:
https://doi.org/10.17188/1305323

Citation Formats

The Materials Project. Materials Data on Li3VF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305323.
The Materials Project. Materials Data on Li3VF5 by Materials Project. United States. doi:https://doi.org/10.17188/1305323
The Materials Project. 2020. "Materials Data on Li3VF5 by Materials Project". United States. doi:https://doi.org/10.17188/1305323. https://www.osti.gov/servlets/purl/1305323. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305323,
title = {Materials Data on Li3VF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.},
doi = {10.17188/1305323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}