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Title: Materials Data on Li3VF6 by Materials Project

Abstract

Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometrymore » to three Li1+ and one V3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-765499
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; Li3VF6; F-Li-V
OSTI Identifier:
1296080
DOI:
10.17188/1296080

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296080.
Persson, Kristin, & Project, Materials. Materials Data on Li3VF6 by Materials Project. United States. doi:10.17188/1296080.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3VF6 by Materials Project". United States. doi:10.17188/1296080. https://www.osti.gov/servlets/purl/1296080. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1296080,
title = {Materials Data on Li3VF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.},
doi = {10.17188/1296080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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