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Title: Materials Data on Cs2LiV3F12 by Materials Project

Abstract

Cs2LiV3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are three shorter (3.13 Å) and three longer (3.39 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. All Li–F bond lengths are 2.09 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.91 Å) and four longer (2.02 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to onemore » Cs1+, one Li1+, and one V3+ atom.« less

Publication Date:
Other Number(s):
mp-1226312
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; Cs2LiV3F12; Cs-F-Li-V
OSTI Identifier:
1707277
DOI:
https://doi.org/10.17188/1707277

Citation Formats

The Materials Project. Materials Data on Cs2LiV3F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707277.
The Materials Project. Materials Data on Cs2LiV3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1707277
The Materials Project. 2020. "Materials Data on Cs2LiV3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1707277. https://www.osti.gov/servlets/purl/1707277. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1707277,
title = {Materials Data on Cs2LiV3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiV3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are three shorter (3.13 Å) and three longer (3.39 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. All Li–F bond lengths are 2.09 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.91 Å) and four longer (2.02 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one V3+ atom.},
doi = {10.17188/1707277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}