Materials Data on FeCu5S4 by Materials Project
Cu5FeS4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.36 Å) Fe–S bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.22 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.43 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.46 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.53 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Fe3+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to seven Cu1+ atoms. In the third S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and corners with three equivalent SCu5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cu1+ atoms to form SCu5 trigonal bipyramids that share corners with three equivalent SFeCu3 tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.
- 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:
- 1291728
- Report Number(s):
- mp-760980
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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