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Title: Materials Data on CuHgSI by Materials Project

Abstract

CuHgSI crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing CuS2I2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Cu–I bond lengths. Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–S bond lengths. There are one shorter (3.25 Å) and one longer (3.34 Å) Hg–I bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent ICu2Hg2 tetrahedra and corners with four equivalent SCu2Hg2 trigonal pyramids. I1- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent ICu2Hg2 tetrahedra and corners with eight equivalent SCu2Hg2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-542426
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; CuHgSI; Cu-Hg-I-S
OSTI Identifier:
1266520
DOI:
https://doi.org/10.17188/1266520

Citation Formats

The Materials Project. Materials Data on CuHgSI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266520.
The Materials Project. Materials Data on CuHgSI by Materials Project. United States. doi:https://doi.org/10.17188/1266520
The Materials Project. 2020. "Materials Data on CuHgSI by Materials Project". United States. doi:https://doi.org/10.17188/1266520. https://www.osti.gov/servlets/purl/1266520. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266520,
title = {Materials Data on CuHgSI by Materials Project},
author = {The Materials Project},
abstractNote = {CuHgSI crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing CuS2I2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Cu–I bond lengths. Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–S bond lengths. There are one shorter (3.25 Å) and one longer (3.34 Å) Hg–I bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent ICu2Hg2 tetrahedra and corners with four equivalent SCu2Hg2 trigonal pyramids. I1- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent ICu2Hg2 tetrahedra and corners with eight equivalent SCu2Hg2 trigonal pyramids.},
doi = {10.17188/1266520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}