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Title: Materials Data on CuHgSBr by Materials Project

Abstract

CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å.more » S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-555267
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; CuHgSBr; Br-Cu-Hg-S
OSTI Identifier:
1268717
DOI:
https://doi.org/10.17188/1268717

Citation Formats

The Materials Project. Materials Data on CuHgSBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268717.
The Materials Project. Materials Data on CuHgSBr by Materials Project. United States. doi:https://doi.org/10.17188/1268717
The Materials Project. 2020. "Materials Data on CuHgSBr by Materials Project". United States. doi:https://doi.org/10.17188/1268717. https://www.osti.gov/servlets/purl/1268717. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268717,
title = {Materials Data on CuHgSBr by Materials Project},
author = {The Materials Project},
abstractNote = {CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.},
doi = {10.17188/1268717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}