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Title: Materials Data on CsLi3F4 by Materials Project

Abstract

CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry tomore » two equivalent Cs1+ and three Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-555439
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; CsLi3F4; Cs-F-Li
OSTI Identifier:
1268805
DOI:
10.17188/1268805

Citation Formats

The Materials Project. Materials Data on CsLi3F4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1268805.
The Materials Project. Materials Data on CsLi3F4 by Materials Project. United States. doi:10.17188/1268805.
The Materials Project. 2017. "Materials Data on CsLi3F4 by Materials Project". United States. doi:10.17188/1268805. https://www.osti.gov/servlets/purl/1268805. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1268805,
title = {Materials Data on CsLi3F4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms.},
doi = {10.17188/1268805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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