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Title: Materials Data on Cs2LiI3 by Materials Project

Abstract

Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.

Publication Date:
Other Number(s):
mp-1103949
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; Cs2LiI3; Cs-I-Li
OSTI Identifier:
1677074
DOI:
https://doi.org/10.17188/1677074

Citation Formats

The Materials Project. Materials Data on Cs2LiI3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1677074.
The Materials Project. Materials Data on Cs2LiI3 by Materials Project. United States. doi:https://doi.org/10.17188/1677074
The Materials Project. 2018. "Materials Data on Cs2LiI3 by Materials Project". United States. doi:https://doi.org/10.17188/1677074. https://www.osti.gov/servlets/purl/1677074. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1677074,
title = {Materials Data on Cs2LiI3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.},
doi = {10.17188/1677074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}