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Title: Materials Data on Cu10Hg2Sb4S13 by Materials Project

Abstract

Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) Cu–S bond lengths. Hg2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.59 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Hg2+ atoms to form corner-sharing SCu4Hg2 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, onemore » Hg2+, and one Sb3+ atom to form SCu2HgSb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°.« less

Publication Date:
Other Number(s):
mp-1226169
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; Cu10Hg2Sb4S13; Cu-Hg-S-Sb
OSTI Identifier:
1742127
DOI:
https://doi.org/10.17188/1742127

Citation Formats

The Materials Project. Materials Data on Cu10Hg2Sb4S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742127.
The Materials Project. Materials Data on Cu10Hg2Sb4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1742127
The Materials Project. 2020. "Materials Data on Cu10Hg2Sb4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1742127. https://www.osti.gov/servlets/purl/1742127. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742127,
title = {Materials Data on Cu10Hg2Sb4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) Cu–S bond lengths. Hg2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.59 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Hg2+ atoms to form corner-sharing SCu4Hg2 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sb3+ atom to form SCu2HgSb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°.},
doi = {10.17188/1742127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}