MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(9) and three equivalent S(5) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(4)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. In the second Mn site, Mn(2) is bonded to one S(10) and three equivalent S(1) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Mn(2)S4 tetrahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(6) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(2)S4 tetrahedra, corners with three equivalent Zn(6)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2,3,7,8) is bonded to four equivalent S(2,3,7,8) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(9) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra; corners with three equivalent Zn(2,3,7,8)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. In the fourth Zn site, Zn(5) is bonded to one S(5) and three equivalent S(10) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Mn(2)S4 tetrahedra, and corners with six equivalent Zn(5)S4 tetrahedra. In the fifth Zn site, Zn(6) is bonded to one S(6) and three equivalent S(2,3,7,8) atoms to form corner-sharing ZnS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(2) and one Zn(1) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(10)MnZn3 tetrahedra, corners with three equivalent S(6)Zn4 tetrahedra, and corners with six equivalent S(1)Mn3Zn tetrahedra. In the second S site, S(2,3,7,8) is bonded to one Zn(2,3,7,8) and three equivalent Zn(6) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(4) is bonded to one Zn(4) and three equivalent Zn(2,3,7,8) atoms to form SZn4 tetrahedra that share corners with three equivalent S(9)MnZn3 tetrahedra; corners with three equivalent S(2,3,7,8)Zn4 tetrahedra; and corners with six equivalent S(4)Zn4 tetrahedra. In the fourth S site, S(5) is bonded to three equivalent Mn(1) and one Zn(5) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(10)MnZn3 tetrahedra, corners with three equivalent S(9)MnZn3 tetrahedra, and corners with six equivalent S(5)Mn3Zn tetrahedra. In the fifth S site, S(6) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Mn3Zn tetrahedra; corners with three equivalent S(2,3,7,8)Zn4 tetrahedra; and corners with six equivalent S(6)Zn4 tetrahedra. In the sixth S site, S(9) is bonded to one Mn(1) and three equivalent Zn(4) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(5)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(9)MnZn3 tetrahedra. In the seventh S site, S(10) is bonded to one Mn(2) and three equivalent Zn(5) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(1)Mn3Zn tetrahedra, corners with three equivalent S(5)Mn3Zn tetrahedra, and corners with six equivalent S(10)MnZn3 tetrahedra.
MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(9) and three equivalent S(5) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(4)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. The Mn(1)-S(9) bond length is 2.39 Å. All Mn(1)-S(5) bond lengths are 2.39 Å. In the second Mn site, Mn(2) is bonded to one S(10) and three equivalent S(1) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Mn(2)S4 tetrahedra. The Mn(2)-S(10) bond length is 2.39 Å. All Mn(2)-S(1) bond lengths are 2.39 Å. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(6) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(2)S4 tetrahedra, corners with three equivalent Zn(6)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(6) bond lengths are 2.37 Å. In the second Zn site, Zn(2,3,7,8) is bonded to four equivalent S(2,3,7,8) atoms to form corner-sharing ZnS4 tetrahedra. All Zn(2,3,7,8)-S(2,3,7,8) bond lengths are 2.37 Å. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(9) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra; corners with three equivalent Zn(2,3,7,8)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. The Zn(4)-S(4) bond length is 2.37 Å. All Zn(4)-S(9) bond lengths are 2.37 Å. In the fourth Zn site, Zn(5) is bonded to one S(5) and three equivalent S(10) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Mn(2)S4 tetrahedra, and corners with six equivalent Zn(5)S4 tetrahedra. The Zn(5)-S(5) bond length is 2.34 Å. All Zn(5)-S(10) bond lengths are 2.37 Å. In the fifth Zn site, Zn(6) is bonded to one S(6) and three equivalent S(2,3,7,8) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(6)-S(6) bond length is 2.37 Å. All Zn(6)-S(2,3,7,8) bond lengths are 2.37 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(2) and one Zn(1) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(10)MnZn3 tetrahedra, corners with three equivalent S(6)Zn4 tetrahedra, and corners with six equivalent S(1)Mn3Zn tetrahedra. In the second S site, S(2,3,7,8) is bonded to one Zn(2,3,7,8) and three equivalent Zn(6) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(4) is bonded to one Zn(4) and three equivalent Zn(2,3,7,8) atoms to form SZn4 tetrahedra that share corners with three equivalent S(9)MnZn3 tetrahedra; corners with three equivalent S(2,3,7,8)Zn4 tetrahedra; and corners with six equivalent S(4)Zn4 tetrahedra. All S(4)-Zn(2,3,7,8) bond lengths are 2.37 Å. In the fourth S site, S(5) is bonded to three equivalent Mn(1) and one Zn(5) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(10)MnZn3 tetrahedra, corners with three equivalent S(9)MnZn3 tetrahedra, and corners with six equivalent S(5)Mn3Zn tetrahedra. In the fifth S site, S(6) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Mn3Zn tetrahedra; corners with three equivalent S(2,3,7,8)Zn4 tetrahedra; and corners with six equivalent S(6)Zn4 tetrahedra. In the sixth S site, S(9) is bonded to one Mn(1) and three equivalent Zn(4) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(5)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(9)MnZn3 tetrahedra. In the seventh S site, S(10) is bonded to one Mn(2) and three equivalent Zn(5) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(1)Mn3Zn tetrahedra, corners with three equivalent S(5)Mn3Zn tetrahedra, and corners with six equivalent S(10)MnZn3 tetrahedra.