Materials Data on Cu23(Sb4S13)2 by Materials Project
Abstract
Cu23(Sb4S13)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-nine inequivalent Cu+1.04+ sites. In the first Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the third Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. In the sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distancesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-686109
- 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; Cu23(Sb4S13)2; Cu-S-Sb
- OSTI Identifier:
- 1284290
- DOI:
- https://doi.org/10.17188/1284290
Citation Formats
The Materials Project. Materials Data on Cu23(Sb4S13)2 by Materials Project. United States: N. p., 2013.
Web. doi:10.17188/1284290.
The Materials Project. Materials Data on Cu23(Sb4S13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284290
The Materials Project. 2013.
"Materials Data on Cu23(Sb4S13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284290. https://www.osti.gov/servlets/purl/1284290. Pub date:Thu Nov 14 00:00:00 EST 2013
@article{osti_1284290,
title = {Materials Data on Cu23(Sb4S13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu23(Sb4S13)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-nine inequivalent Cu+1.04+ sites. In the first Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the third Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. In the sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the seventh Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the eighth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the ninth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the tenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the eleventh Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. In the twelfth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the thirteenth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.26 Å. In the fourteenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fifteenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the sixteenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventeenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the eighteenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the nineteenth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the twentieth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Cu–S bond lengths. In the twenty-first Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the twenty-second Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.26 Å. In the twenty-third Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. In the twenty-fourth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the twenty-fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the twenty-sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.28 Å. In the twenty-seventh Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the twenty-eighth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the twenty-ninth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. In the thirtieth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the thirty-first Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the thirty-second Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the thirty-third Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the thirty-fourth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the thirty-fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.28 Å. In the thirty-sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. In the thirty-seventh Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the thirty-eighth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the thirty-ninth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fortieth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the forty-first Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the forty-second Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the forty-third Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the forty-fourth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the forty-fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the forty-sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.29 Å. In the forty-seventh Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the forty-eighth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the forty-ninth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fiftieth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fifty-first Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the fifty-second Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifty-third Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the fifty-fourth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the fifty-fifth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.27 Å. In the fifty-sixth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. In the fifty-seventh Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. In the fifty-eighth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fifty-ninth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the sixtieth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the sixty-first Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the sixty-second Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.28 Å. In the sixty-third Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Cu–S bond lengths. In the sixty-fourth Cu+1.04+ site, Cu+1.04+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the sixty-fifth Cu+1.04+ site, Cu+1.04+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the sixty-sixth Cu+1.04+ site, Cu+1.04+ is bonded t},
doi = {10.17188/1284290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {11}
}