TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TlS6 octahedra that share corners with six equivalent Tl(1)S6 octahedra, edges with four equivalent Tl(1)S6 octahedra, and edges with eight equivalent Sb(1)S6 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SbS6 octahedra that share corners with six equivalent Sb(1)S6 octahedra, edges with four equivalent Sb(1)S6 octahedra, and edges with eight equivalent Tl(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tl(1) and four equivalent Sb(1) atoms to form STl2Sb4 octahedra that share corners with six equivalent S(1)Tl2Sb4 octahedra, edges with four equivalent S(1)Tl2Sb4 octahedra, and edges with eight equivalent S(2)Tl4Sb2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Tl(1) and two equivalent Sb(1) atoms to form STl4Sb2 octahedra that share corners with six equivalent S(2)Tl4Sb2 octahedra, edges with four equivalent S(2)Tl4Sb2 octahedra, and edges with eight equivalent S(1)Tl2Sb4 octahedra. The corner-sharing octahedra are not tilted.
TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TlS6 octahedra that share corners with six equivalent Tl(1)S6 octahedra, edges with four equivalent Tl(1)S6 octahedra, and edges with eight equivalent Sb(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Tl(1)-S(1) bond lengths are 2.91 Å. All Tl(1)-S(2) bond lengths are 2.92 Å. Sb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SbS6 octahedra that share corners with six equivalent Sb(1)S6 octahedra, edges with four equivalent Sb(1)S6 octahedra, and edges with eight equivalent Tl(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Sb(1)-S(2) bond lengths are 2.91 Å. All Sb(1)-S(1) bond lengths are 2.92 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tl(1) and four equivalent Sb(1) atoms to form STl2Sb4 octahedra that share corners with six equivalent S(1)Tl2Sb4 octahedra, edges with four equivalent S(1)Tl2Sb4 octahedra, and edges with eight equivalent S(2)Tl4Sb2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Tl(1) and two equivalent Sb(1) atoms to form STl4Sb2 octahedra that share corners with six equivalent S(2)Tl4Sb2 octahedra, edges with four equivalent S(2)Tl4Sb2 octahedra, and edges with eight equivalent S(1)Tl2Sb4 octahedra. The corner-sharing octahedra are not tilted.