CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent S(1) atoms to form CdS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with six equivalent Cd(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Cd(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Zn site, Zn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cd(1) and three equivalent Zn(1) atoms to form SZn3Cd3 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(2)Zn6 octahedra, edges with three equivalent S(2)Zn6 octahedra, and edges with nine equivalent S(1)Zn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to three equivalent Zn(1) and three equivalent Zn(2) atoms to form SZn6 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(3)Zn6 octahedra, edges with three equivalent S(1)Zn3Cd3 octahedra, edges with three equivalent S(3)Zn6 octahedra, and edges with six equivalent S(2)Zn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Zn(2) atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra are not tilted.
CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent S(1) atoms to form CdS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with six equivalent Cd(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd(1)-S(1) bond lengths are 2.71 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Cd(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. All Zn(1)-S(1) bond lengths are 2.55 Å. All Zn(1)-S(2) bond lengths are 2.57 Å. In the second Zn site, Zn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedra are not tilted. All Zn(2)-S(2) bond lengths are 2.57 Å. All Zn(2)-S(3) bond lengths are 2.57 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cd(1) and three equivalent Zn(1) atoms to form SZn3Cd3 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(2)Zn6 octahedra, edges with three equivalent S(2)Zn6 octahedra, and edges with nine equivalent S(1)Zn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to three equivalent Zn(1) and three equivalent Zn(2) atoms to form SZn6 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(3)Zn6 octahedra, edges with three equivalent S(1)Zn3Cd3 octahedra, edges with three equivalent S(3)Zn6 octahedra, and edges with six equivalent S(2)Zn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Zn(2) atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra are not tilted.