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Title: Materials Data on Hg2TeBr3 by Materials Project

Abstract

Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1-more » atoms.« less

Publication Date:
Other Number(s):
mp-570125
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; Hg2TeBr3; Br-Hg-Te
OSTI Identifier:
1272846
DOI:
10.17188/1272846

Citation Formats

The Materials Project. Materials Data on Hg2TeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272846.
The Materials Project. Materials Data on Hg2TeBr3 by Materials Project. United States. doi:10.17188/1272846.
The Materials Project. 2020. "Materials Data on Hg2TeBr3 by Materials Project". United States. doi:10.17188/1272846. https://www.osti.gov/servlets/purl/1272846. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1272846,
title = {Materials Data on Hg2TeBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- atoms.},
doi = {10.17188/1272846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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