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Title: Materials Data on Cu11Sb4S13 by Materials Project

Abstract

Cu11Sb4S13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. Inmore » the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Sb–S bond lengths. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the second S2- site, S2- is bonded to six Cu+1.09+ atoms to form corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.09+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with three SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-676076
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; Cu11Sb4S13; Cu-S-Sb
OSTI Identifier:
1282927
DOI:
https://doi.org/10.17188/1282927

Citation Formats

The Materials Project. Materials Data on Cu11Sb4S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282927.
The Materials Project. Materials Data on Cu11Sb4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1282927
The Materials Project. 2020. "Materials Data on Cu11Sb4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1282927. https://www.osti.gov/servlets/purl/1282927. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282927,
title = {Materials Data on Cu11Sb4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu11Sb4S13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Sb–S bond lengths. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the second S2- site, S2- is bonded to six Cu+1.09+ atoms to form corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.09+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with three SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom.},
doi = {10.17188/1282927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}