DOI: 10.17188/1663581
title: Materials Data on Zn4FeCu10(GeS4)5 by Materials Project

description: FeCu10Zn4(GeS4)5 is Stannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Fe–S bond lengths. There are eight inequivalent Cu1+ sites. In the first 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. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second 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. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 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 two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 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 four CuS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the sixth 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. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four 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 a spread of Zn–S bond distances ranging from 2.33–2.38 Å. 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. There are a spread of Zn–S bond distances ranging from 2.33–2.38 Å. In the third 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 a spread of Zn–S bond distances ranging from 2.33–2.38 Å. In the fourth 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 a spread of Zn–S bond distances ranging from 2.33–2.38 Å. There are five inequivalent Ge4+ sites. In the first 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 a spread of Ge–S bond distances ranging from 2.26–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.27–2.29 Å. In the third 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 one shorter (2.28 Å) and three longer (2.29 Å) Ge–S bond lengths. In the fourth 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 a spread of Ge–S bond distances ranging from 2.26–2.28 Å. In the fifth Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Ge–S bond lengths. There are nineteen 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 two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) S–Cu bond lengths. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two 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. In the sixth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge 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 one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the ninth S2- site, S2- is bonded to one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the tenth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the eleventh S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the twelfth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the thirteenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the fifteenth 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 sixteenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the seventeenth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the eighteenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the nineteenth S2- site, S2- is bonded to one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra.