Materials Data on Fe(CuS)2 by Materials Project
Fe(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Cu1+ 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:
- 1281911
- Report Number(s):
- mp-672708
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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