PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent S(1) atoms to form PbS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. S(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedra are not tilted.
PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent S(1) atoms to form PbS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb(1)-S(1) bond lengths are 3.00 Å. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn(1)-S(1) bond lengths are 2.93 Å. S(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedra are not tilted.