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Title: Materials Data on Cu12Sb4S13 by Materials Project

Abstract

Cu12Sb4S13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.29 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. Sb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine equivalent SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to six equivalent Cu1+ atoms to form corner-sharing SCu6 octahedra.

Publication Date:
Other Number(s):
mp-647164
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; Cu12Sb4S13; Cu-S-Sb
OSTI Identifier:
1280673
DOI:
https://doi.org/10.17188/1280673

Citation Formats

The Materials Project. Materials Data on Cu12Sb4S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280673.
The Materials Project. Materials Data on Cu12Sb4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1280673
The Materials Project. 2020. "Materials Data on Cu12Sb4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1280673. https://www.osti.gov/servlets/purl/1280673. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280673,
title = {Materials Data on Cu12Sb4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu12Sb4S13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.29 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. Sb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine equivalent SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to six equivalent Cu1+ atoms to form corner-sharing SCu6 octahedra.},
doi = {10.17188/1280673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}