FeZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(5) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(4)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2,3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(1) and three equivalent Zn(2,3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Zn(2,3) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3) is bonded to one Zn(2,3) and three equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Fe(1) and one Zn(4) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(4)ZnFe3 tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(1)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(5)Zn3Fe tetrahedra.
FeZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(5) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(4)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. The Fe(1)-S(5) bond length is 2.34 Å. All Fe(1)-S(4) bond lengths are 2.35 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(1)S4 tetrahedra. The Zn(1)-S(1) bond length is 2.35 Å. All Zn(1)-S(5) bond lengths are 2.36 Å. In the second Zn site, Zn(2,3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(2,3)-S(2) bond length is 2.35 Å. All Zn(2,3)-S(1) bond lengths are 2.35 Å. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. The Zn(4)-S(4) bond length is 2.36 Å. All Zn(4)-S(3) bond lengths are 2.35 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(1) and three equivalent Zn(2,3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Zn(2,3) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3) is bonded to one Zn(2,3) and three equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. The S(3)-Zn(2,3) bond length is 2.36 Å. In the fourth S site, S(4) is bonded to three equivalent Fe(1) and one Zn(4) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(4)ZnFe3 tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(1)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(5)Zn3Fe tetrahedra.