MnZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(2)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mn(1) and one Zn(3) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)Mn3Zn tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(4)Zn4 tetrahedra.
MnZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(2)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. The Mn(1)-S(1) bond length is 2.41 Å. All Mn(1)-S(3) bond lengths are 2.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(1)-S(2) bond length is 2.37 Å. All Zn(1)-S(4) bond lengths are 2.37 Å. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. The Zn(2)-S(4) bond length is 2.37 Å. All Zn(2)-S(1) bond lengths are 2.37 Å. In the third Zn site, Zn(3) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(3)S4 tetrahedra. The Zn(3)-S(3) bond length is 2.36 Å. All Zn(3)-S(2) bond lengths are 2.37 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mn(1) and one Zn(3) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)Mn3Zn tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(4)Zn4 tetrahedra.