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Title: Materials Data on Cs2HgBr4 by Materials Project

Abstract

Cs2HgBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.73–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.

Publication Date:
Other Number(s):
mp-619546
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; Cs2HgBr4; Br-Cs-Hg
OSTI Identifier:
1277987
DOI:
10.17188/1277987

Citation Formats

The Materials Project. Materials Data on Cs2HgBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277987.
The Materials Project. Materials Data on Cs2HgBr4 by Materials Project. United States. doi:10.17188/1277987.
The Materials Project. 2020. "Materials Data on Cs2HgBr4 by Materials Project". United States. doi:10.17188/1277987. https://www.osti.gov/servlets/purl/1277987. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277987,
title = {Materials Data on Cs2HgBr4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2HgBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.73–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.},
doi = {10.17188/1277987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

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