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Title: Materials Data on CsLi3Br4 by Materials Project

Abstract

CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, edges with two equivalent LiBr4 tetrahedra, edges with three LiBr5 trigonal bipyramids, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.56–3.81 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with two equivalent LiBr4 tetrahedra, corners with five LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, and an edgeedge with one LiBr5 trigonal bipyramid. There are a spread of Li–Br bond distances ranging from 2.56–2.79 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, a cornercorner with one LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, edges with two equivalent CsBr7more » pentagonal bipyramids, an edgeedge with one LiBr4 tetrahedra, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.53–2.94 Å. In the third Li1+ site, Li1+ is bonded to five Br1- atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, an edgeedge with one CsBr7 pentagonal bipyramid, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.65–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded to five Li1+ atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Li1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-580554
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; CsLi3Br4; Br-Cs-Li
OSTI Identifier:
1276779
DOI:
https://doi.org/10.17188/1276779

Citation Formats

The Materials Project. Materials Data on CsLi3Br4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276779.
The Materials Project. Materials Data on CsLi3Br4 by Materials Project. United States. doi:https://doi.org/10.17188/1276779
The Materials Project. 2020. "Materials Data on CsLi3Br4 by Materials Project". United States. doi:https://doi.org/10.17188/1276779. https://www.osti.gov/servlets/purl/1276779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276779,
title = {Materials Data on CsLi3Br4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, edges with two equivalent LiBr4 tetrahedra, edges with three LiBr5 trigonal bipyramids, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.56–3.81 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with two equivalent LiBr4 tetrahedra, corners with five LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, and an edgeedge with one LiBr5 trigonal bipyramid. There are a spread of Li–Br bond distances ranging from 2.56–2.79 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, a cornercorner with one LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, an edgeedge with one LiBr4 tetrahedra, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.53–2.94 Å. In the third Li1+ site, Li1+ is bonded to five Br1- atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, an edgeedge with one CsBr7 pentagonal bipyramid, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.65–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded to five Li1+ atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Li1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Li1+ atoms.},
doi = {10.17188/1276779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}