U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu12As4S13 by Materials Project
Abstract
Cu12As4S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.17+ site, Cu+1.17+ 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 fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fifth Cu+1.17+ site, Cu+1.17+ 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 sixth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.17+ site, Cu+1.17+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225920
- 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; Cu12As4S13; As-Cu-S
- OSTI Identifier:
- 1739621
- DOI:
- https://doi.org/10.17188/1739621
Citation Formats
The Materials Project. Materials Data on Cu12As4S13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739621.
The Materials Project. Materials Data on Cu12As4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1739621
The Materials Project. 2020.
"Materials Data on Cu12As4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1739621. https://www.osti.gov/servlets/purl/1739621. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1739621,
title = {Materials Data on Cu12As4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu12As4S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.17+ site, Cu+1.17+ 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 fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fifth Cu+1.17+ site, Cu+1.17+ 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 sixth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.26 Å. In the eighth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.26 Å. In the ninth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.27 Å. In the tenth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Cu–S bond lengths. In the eleventh Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Cu–S bond lengths. In the twelfth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Cu–S bond lengths. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.32 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the ninth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the tenth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the eleventh S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the twelfth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the thirteenth S2- site, S2- is bonded to six Cu+1.17+ atoms to form corner-sharing SCu6 octahedra.},
doi = {10.17188/1739621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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