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Title: Materials Data on CsLiCl2 by Materials Project

Abstract

LiClCsCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.86 Å. Li1+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.

Publication Date:
Other Number(s):
mp-1188344
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; CsLiCl2; Cl-Cs-Li
OSTI Identifier:
1744424
DOI:
https://doi.org/10.17188/1744424

Citation Formats

The Materials Project. Materials Data on CsLiCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744424.
The Materials Project. Materials Data on CsLiCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1744424
The Materials Project. 2020. "Materials Data on CsLiCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1744424. https://www.osti.gov/servlets/purl/1744424. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1744424,
title = {Materials Data on CsLiCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiClCsCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.86 Å. Li1+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.},
doi = {10.17188/1744424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}