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Title: Materials Data on LiVF4 by Materials Project

Abstract

LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with five equivalent LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom.

Publication Date:
Other Number(s):
mp-767625
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiVF4; F-Li-V
OSTI Identifier:
1297745
DOI:
https://doi.org/10.17188/1297745

Citation Formats

The Materials Project. Materials Data on LiVF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297745.
The Materials Project. Materials Data on LiVF4 by Materials Project. United States. doi:https://doi.org/10.17188/1297745
The Materials Project. 2020. "Materials Data on LiVF4 by Materials Project". United States. doi:https://doi.org/10.17188/1297745. https://www.osti.gov/servlets/purl/1297745. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297745,
title = {Materials Data on LiVF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with five equivalent LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom.},
doi = {10.17188/1297745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}