PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to four equivalent Te(1) and two equivalent S(1) atoms to form PbTe4S2 octahedra that share corners with six equivalent Pb(1)Te4S2 octahedra, edges with four equivalent Pb(1)Te4S2 octahedra, and edges with eight equivalent Pb(2)Te2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent S(1) atoms to form PbTe2S4 octahedra that share corners with six equivalent Pb(2)Te2S4 octahedra, edges with four equivalent Pb(2)Te2S4 octahedra, and edges with eight equivalent Pb(1)Te4S2 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to two equivalent Pb(2) and four equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with four equivalent Te(1)Pb6 octahedra, and edges with eight equivalent S(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form SPb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with four equivalent S(1)Pb6 octahedra, and edges with eight equivalent Te(1)Pb6 octahedra. The corner-sharing octahedra are not tilted.
PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to four equivalent Te(1) and two equivalent S(1) atoms to form PbTe4S2 octahedra that share corners with six equivalent Pb(1)Te4S2 octahedra, edges with four equivalent Pb(1)Te4S2 octahedra, and edges with eight equivalent Pb(2)Te2S4 octahedra. The corner-sharing octahedra are not tilted. All Pb(1)-Te(1) bond lengths are 3.16 Å. Both Pb(1)-S(1) bond lengths are 3.18 Å. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent S(1) atoms to form PbTe2S4 octahedra that share corners with six equivalent Pb(2)Te2S4 octahedra, edges with four equivalent Pb(2)Te2S4 octahedra, and edges with eight equivalent Pb(1)Te4S2 octahedra. The corner-sharing octahedra are not tilted. Both Pb(2)-Te(1) bond lengths are 3.18 Å. All Pb(2)-S(1) bond lengths are 3.16 Å. Te(1) is bonded to two equivalent Pb(2) and four equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with four equivalent Te(1)Pb6 octahedra, and edges with eight equivalent S(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form SPb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with four equivalent S(1)Pb6 octahedra, and edges with eight equivalent Te(1)Pb6 octahedra. The corner-sharing octahedra are not tilted.