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Title: Materials Data on CsI4 by Materials Project

Abstract

CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.

Publication Date:
Other Number(s):
mp-571011
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; CsI4; Cs-I
OSTI Identifier:
1276051
DOI:
10.17188/1276051

Citation Formats

The Materials Project. Materials Data on CsI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276051.
The Materials Project. Materials Data on CsI4 by Materials Project. United States. doi:10.17188/1276051.
The Materials Project. 2020. "Materials Data on CsI4 by Materials Project". United States. doi:10.17188/1276051. https://www.osti.gov/servlets/purl/1276051. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1276051,
title = {Materials Data on CsI4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.},
doi = {10.17188/1276051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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