U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu12As4S13 by Materials Project
Abstract
Cu12As4S13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four equivalent 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 in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.26 Å) Cu–S bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.30 Å. There are two 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 equivalent SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded to six equivalent Cu+1.17+ atoms to form corner-sharing SCu6 octahedra.
- Publication Date:
- Other Number(s):
- mp-504753
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cu-S; Cu12As4S13; crystal structure
- OSTI Identifier:
- 1262040
- DOI:
- https://doi.org/10.17188/1262040
Citation Formats
Materials Data on Cu12As4S13 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1262040.
Materials Data on Cu12As4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1262040
2017.
"Materials Data on Cu12As4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1262040. https://www.osti.gov/servlets/purl/1262040. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1262040,
title = {Materials Data on Cu12As4S13 by Materials Project},
abstractNote = {Cu12As4S13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four equivalent 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 in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.26 Å) Cu–S bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.30 Å. There are two 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 equivalent SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded to six equivalent Cu+1.17+ atoms to form corner-sharing SCu6 octahedra.},
doi = {10.17188/1262040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}