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Title: Materials Data on LiVF3 by Materials Project

Abstract

LiVF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. There are two shorter (2.07 Å) and four longer (2.19 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with four equivalent LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and edges with two equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the second F1- site,more » F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.« less

Publication Date:
Other Number(s):
mp-777676
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; LiVF3; F-Li-V
OSTI Identifier:
1305238
DOI:
10.17188/1305238

Citation Formats

The Materials Project. Materials Data on LiVF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305238.
The Materials Project. Materials Data on LiVF3 by Materials Project. United States. doi:10.17188/1305238.
The Materials Project. 2020. "Materials Data on LiVF3 by Materials Project". United States. doi:10.17188/1305238. https://www.osti.gov/servlets/purl/1305238. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305238,
title = {Materials Data on LiVF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. There are two shorter (2.07 Å) and four longer (2.19 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with four equivalent LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and edges with two equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.},
doi = {10.17188/1305238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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