Materials Data on Zn4FeCu10(GeS4)5 by Materials Project
FeCu10Zn4(GeS4)5 is Stannite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four GeS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four GeS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Ge–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. The S–Cu bond length is 2.29 Å. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. The S–Cu bond length is 2.29 Å. In the sixth S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the ninth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.
- 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:
- 1711835
- Report Number(s):
- mp-1216234
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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