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Title: Materials Data on Hg3TeBr4 by Materials Project

Abstract

Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1-more » is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-29097
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; Hg3TeBr4; Br-Hg-Te
OSTI Identifier:
1203168
DOI:
https://doi.org/10.17188/1203168

Citation Formats

The Materials Project. Materials Data on Hg3TeBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203168.
The Materials Project. Materials Data on Hg3TeBr4 by Materials Project. United States. doi:https://doi.org/10.17188/1203168
The Materials Project. 2020. "Materials Data on Hg3TeBr4 by Materials Project". United States. doi:https://doi.org/10.17188/1203168. https://www.osti.gov/servlets/purl/1203168. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1203168,
title = {Materials Data on Hg3TeBr4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.},
doi = {10.17188/1203168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}