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DOE OSTI2020

Materials Data on Zn3Fe15Cu39(Ge3S32)2 by Materials Project

Fe15Cu39Zn3(Ge3S32)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the second Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.25 Å) Fe–S bond lengths. In the third Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.25 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the fifth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the sixth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the seventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the eighth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the ninth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the tenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the eleventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.23 Å. In the twelfth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with four CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. In the thirteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.23 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.24 Å. In the fifteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.24 Å. There are thirty-nine inequivalent Cu sites. In the first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. In the second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.31 Å. In the fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the ninth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.31 Å. In the tenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the twelfth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the thirteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.31 Å. In the fourteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the fifteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the sixteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.29 Å. In the seventeenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.38 Å. In the eighteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the nineteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.36 Å. In the twentieth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with three GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.32 Å. In the twenty-first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the twenty-third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the twenty-sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the twenty-seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the twenty-eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetr

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnFeCu4(GeS4)2 by Materials Project

FeCu4Zn(GeS4)2 is Stannite-derived structured and crystallizes in the orthorhombic Amm2 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 equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. 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 equivalent 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. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ge4+ sites. In the first 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 equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–S bond lengths. 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 equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge 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. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗