CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Cd(1) is bonded to six equivalent S(1) atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent Tl(1)S6 pentagonal pyramids, edges with six equivalent Cd(1)S6 pentagonal pyramids, and edges with six equivalent Tl(1)S6 pentagonal pyramids. Tl(1) is bonded to six equivalent S(1) atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent Cd(1)S6 pentagonal pyramids, edges with six equivalent Cd(1)S6 pentagonal pyramids, and edges with six equivalent Tl(1)S6 pentagonal pyramids. S(1) is bonded to three equivalent Cd(1) and three equivalent Tl(1) atoms to form a mixture of corner, face, and edge-sharing STl3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 45-48°.
CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Cd(1) is bonded to six equivalent S(1) atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent Tl(1)S6 pentagonal pyramids, edges with six equivalent Cd(1)S6 pentagonal pyramids, and edges with six equivalent Tl(1)S6 pentagonal pyramids. All Cd(1)-S(1) bond lengths are 2.77 Å. Tl(1) is bonded to six equivalent S(1) atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent Cd(1)S6 pentagonal pyramids, edges with six equivalent Cd(1)S6 pentagonal pyramids, and edges with six equivalent Tl(1)S6 pentagonal pyramids. All Tl(1)-S(1) bond lengths are 2.95 Å. S(1) is bonded to three equivalent Cd(1) and three equivalent Tl(1) atoms to form a mixture of corner, face, and edge-sharing STl3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 45-48°.