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Title: Materials Data on CuHgSCl by Materials Project

Abstract

CuHgSCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form CuS2Cl2 tetrahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent CuS2Cl2 tetrahedra, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.38 Å) and one longer (2.54 Å) Cu–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with four equivalent CuS2Cl2 tetrahedra, edges with four equivalent HgS2Cl4 octahedra, and edges with four equivalent CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Hg–S bond lengths are 2.41 Å. All Hg–Cl bond lengths are 3.30 Å. S2- is bonded to two equivalentmore » Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-672253
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; CuHgSCl; Cl-Cu-Hg-S
OSTI Identifier:
1281803
DOI:
10.17188/1281803

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuHgSCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281803.
Persson, Kristin, & Project, Materials. Materials Data on CuHgSCl by Materials Project. United States. doi:10.17188/1281803.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuHgSCl by Materials Project". United States. doi:10.17188/1281803. https://www.osti.gov/servlets/purl/1281803. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281803,
title = {Materials Data on CuHgSCl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuHgSCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form CuS2Cl2 tetrahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent CuS2Cl2 tetrahedra, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.38 Å) and one longer (2.54 Å) Cu–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with four equivalent CuS2Cl2 tetrahedra, edges with four equivalent HgS2Cl4 octahedra, and edges with four equivalent CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Hg–S bond lengths are 2.41 Å. All Hg–Cl bond lengths are 3.30 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.},
doi = {10.17188/1281803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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