MgZn2(CoS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Co site, Co(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZnS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), one Co(3), and one Zn(1) atom to form SMgZnCo3 square pyramids that share corners with two equivalent S(3)Zn2Co3 square pyramids, corners with seven equivalent S(1)MgZnCo3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, edges with two equivalent S(1)MgZnCo3 square pyramids, and edges with two equivalent S(3)Zn2Co3 square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and two equivalent Zn(1) atoms to form SMgZn2Co3 octahedra that share corners with six equivalent S(2)MgZn2Co3 octahedra, edges with four equivalent S(3)Zn2Co3 square pyramids, and edges with eight equivalent S(1)MgZnCo3 square pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to one Co(3), two equivalent Co(2), and two equivalent Zn(1) atoms to form SZn2Co3 square pyramids that share corners with four equivalent S(1)MgZnCo3 square pyramids, corners with five equivalent S(3)Zn2Co3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, and edges with four equivalent S(1)MgZnCo3 square pyramids.
MgZn2(CoS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Mg(1)-S(2) bond lengths are 2.58 Å. All Mg(1)-S(1) bond lengths are 2.58 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Co(1)-S(2) bond lengths are 2.30 Å. All Co(1)-S(1) bond lengths are 2.33 Å. In the second Co site, Co(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Co(2)-S(1) bond lengths are 2.35 Å. Both Co(2)-S(2) bond lengths are 2.31 Å. Both Co(2)-S(3) bond lengths are 2.34 Å. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. Both Co(3)-S(3) bond lengths are 2.25 Å. All Co(3)-S(1) bond lengths are 2.27 Å. Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZnS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Zn(1)-S(1) bond lengths are 2.52 Å. Both Zn(1)-S(2) bond lengths are 2.60 Å. Both Zn(1)-S(3) bond lengths are 2.57 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), one Co(3), and one Zn(1) atom to form SMgZnCo3 square pyramids that share corners with two equivalent S(3)Zn2Co3 square pyramids, corners with seven equivalent S(1)MgZnCo3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, edges with two equivalent S(1)MgZnCo3 square pyramids, and edges with two equivalent S(3)Zn2Co3 square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and two equivalent Zn(1) atoms to form SMgZn2Co3 octahedra that share corners with six equivalent S(2)MgZn2Co3 octahedra, edges with four equivalent S(3)Zn2Co3 square pyramids, and edges with eight equivalent S(1)MgZnCo3 square pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to one Co(3), two equivalent Co(2), and two equivalent Zn(1) atoms to form SZn2Co3 square pyramids that share corners with four equivalent S(1)MgZnCo3 square pyramids, corners with five equivalent S(3)Zn2Co3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, and edges with four equivalent S(1)MgZnCo3 square pyramids.