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Title: Materials Data on Cs3HgI5 by Materials Project

Abstract

Cs3HgI5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.27 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.82–2.89 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry tomore » five Cs1+ and one Hg2+ atom. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651121
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; Cs3HgI5; Cs-Hg-I
OSTI Identifier:
1281041
DOI:
10.17188/1281041

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3HgI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281041.
Persson, Kristin, & Project, Materials. Materials Data on Cs3HgI5 by Materials Project. United States. doi:10.17188/1281041.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3HgI5 by Materials Project". United States. doi:10.17188/1281041. https://www.osti.gov/servlets/purl/1281041. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281041,
title = {Materials Data on Cs3HgI5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3HgI5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.27 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.82–2.89 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.},
doi = {10.17188/1281041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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