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Title: Materials Data on Li2VF6 by Materials Project

Abstract

Li2VF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.12 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. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Li–F bond distances ranging from 1.89–1.94 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.83–1.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distortedmore » bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.« less

Publication Date:
Other Number(s):
mp-767692
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; Li2VF6; F-Li-V
OSTI Identifier:
1297802
DOI:
10.17188/1297802

Citation Formats

The Materials Project. Materials Data on Li2VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297802.
The Materials Project. Materials Data on Li2VF6 by Materials Project. United States. doi:10.17188/1297802.
The Materials Project. 2020. "Materials Data on Li2VF6 by Materials Project". United States. doi:10.17188/1297802. https://www.osti.gov/servlets/purl/1297802. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1297802,
title = {Materials Data on Li2VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.12 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. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Li–F bond distances ranging from 1.89–1.94 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.83–1.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.},
doi = {10.17188/1297802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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