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Title: Materials Data on CdHgAsBr by Materials Project

Abstract

HgCdAsBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and two equivalent Br1- atoms. Both Hg–As bond lengths are 2.55 Å. Both Hg–Br bond lengths are 3.62 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.56 Å. Cd2+ is bonded to two equivalent As3- and two Br1- atoms to form a mixture of edge and corner-sharing CdAs2Br2 trigonal pyramids. Both Cd–As bond lengths are 2.65 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–Br bond lengths. As3- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form corner-sharing AsCd2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ and two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-569454
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CdHgAsBr; As-Br-Cd-Hg
OSTI Identifier:
1275105
DOI:
https://doi.org/10.17188/1275105

Citation Formats

The Materials Project. Materials Data on CdHgAsBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275105.
The Materials Project. Materials Data on CdHgAsBr by Materials Project. United States. doi:https://doi.org/10.17188/1275105
The Materials Project. 2020. "Materials Data on CdHgAsBr by Materials Project". United States. doi:https://doi.org/10.17188/1275105. https://www.osti.gov/servlets/purl/1275105. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1275105,
title = {Materials Data on CdHgAsBr by Materials Project},
author = {The Materials Project},
abstractNote = {HgCdAsBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and two equivalent Br1- atoms. Both Hg–As bond lengths are 2.55 Å. Both Hg–Br bond lengths are 3.62 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.56 Å. Cd2+ is bonded to two equivalent As3- and two Br1- atoms to form a mixture of edge and corner-sharing CdAs2Br2 trigonal pyramids. Both Cd–As bond lengths are 2.65 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–Br bond lengths. As3- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form corner-sharing AsCd2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ and two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1275105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}