MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(2) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mg(1), one Zn(1), and one Zn(2) atom to form SMg2Zn2 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(1) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra.
MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. The Mg(1)-S(1) bond length is 2.44 Å. The Mg(1)-S(4) bond length is 2.43 Å. Both Mg(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), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. The Zn(1)-S(2) bond length is 2.35 Å. The Zn(1)-S(3) bond length is 2.32 Å. Both Zn(1)-S(4) bond lengths are 2.34 Å. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. The Zn(2)-S(2) bond length is 2.36 Å. The Zn(2)-S(3) bond length is 2.33 Å. Both Zn(2)-S(1) bond lengths are 2.35 Å. In the third Zn site, Zn(3) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. The Zn(3)-S(1) bond length is 2.36 Å. The Zn(3)-S(4) bond length is 2.34 Å. Both Zn(3)-S(2) bond lengths are 2.36 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(2) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mg(1), one Zn(1), and one Zn(2) atom to form SMg2Zn2 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(1) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra.