Materials Data on Cu7S4 by Materials Project
Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1278251
- Report Number(s):
- mp-624299
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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