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Title: Materials Data on CsHg2Br5 by Materials Project

Abstract

CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.84–4.13 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.29 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+ and three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bondedmore » in a 5-coordinate geometry to one Cs1+ and four Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-619510
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; CsHg2Br5; Br-Cs-Hg
OSTI Identifier:
1277985
DOI:
10.17188/1277985

Citation Formats

The Materials Project. Materials Data on CsHg2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277985.
The Materials Project. Materials Data on CsHg2Br5 by Materials Project. United States. doi:10.17188/1277985.
The Materials Project. 2020. "Materials Data on CsHg2Br5 by Materials Project". United States. doi:10.17188/1277985. https://www.osti.gov/servlets/purl/1277985. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1277985,
title = {Materials Data on CsHg2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.84–4.13 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.29 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+ and three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Hg2+ atoms.},
doi = {10.17188/1277985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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