SnTe(PbS)4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Te(1) and three equivalent S(1) atoms to form PbTe3S3 octahedra that share corners with three equivalent Pb(2)S6 octahedra, corners with three equivalent Sn(1)Te3S3 octahedra, edges with three equivalent Pb(2)S6 octahedra, edges with three equivalent Sn(1)Te3S3 octahedra, and edges with six equivalent Pb(1)Te3S3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Pb site, Pb(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PbS6 octahedra that share corners with three equivalent Pb(3)S6 octahedra, corners with three equivalent Pb(1)Te3S3 octahedra, edges with three equivalent Pb(3)S6 octahedra, edges with three equivalent Pb(1)Te3S3 octahedra, and edges with six equivalent Pb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Pb site, Pb(3) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Pb site, Pb(4) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form PbS6 octahedra that share corners with three equivalent Pb(3)S6 octahedra, corners with three equivalent Sn(1)Te3S3 octahedra, edges with three equivalent Pb(3)S6 octahedra, edges with three equivalent Sn(1)Te3S3 octahedra, and edges with six equivalent Pb(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Sn(1) is bonded to three equivalent Te(1) and three equivalent S(4) atoms to form SnTe3S3 octahedra that share corners with three equivalent Pb(4)S6 octahedra, corners with three equivalent Pb(1)Te3S3 octahedra, edges with three equivalent Pb(4)S6 octahedra, edges with three equivalent Pb(1)Te3S3 octahedra, and edges with six equivalent Sn(1)Te3S3 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Te(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form TeSn3Pb3 octahedra that share corners with three equivalent S(1)Pb6 octahedra, corners with three equivalent S(4)Sn3Pb3 octahedra, edges with three equivalent S(1)Pb6 octahedra, edges with three equivalent S(4)Sn3Pb3 octahedra, and edges with six equivalent Te(1)Sn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SPb6 octahedra that share corners with three equivalent Te(1)Sn3Pb3 octahedra, corners with three equivalent S(2)Pb6 octahedra, edges with three equivalent Te(1)Sn3Pb3 octahedra, edges with three equivalent S(2)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(2) is bonded to three equivalent Pb(2) and three equivalent Pb(3) atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to three equivalent Pb(3) and three equivalent Pb(4) atoms to form SPb6 octahedra that share corners with three equivalent S(2)Pb6 octahedra, corners with three equivalent S(4)Sn3Pb3 octahedra, edges with three equivalent S(2)Pb6 octahedra, edges with three equivalent S(4)Sn3Pb3 octahedra, and edges with six equivalent S(3)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth S site, S(4) is bonded to three equivalent Pb(4) and three equivalent Sn(1) atoms to form SSn3Pb3 octahedra that share corners with three equivalent Te(1)Sn3Pb3 octahedra, corners with three equivalent S(3)Pb6 octahedra, edges with three equivalent Te(1)Sn3Pb3 octahedra, edges with three equivalent S(3)Pb6 octahedra, and edges with six equivalent S(4)Sn3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.
SnTe(PbS)4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Te(1) and three equivalent S(1) atoms to form PbTe3S3 octahedra that share corners with three equivalent Pb(2)S6 octahedra, corners with three equivalent Sn(1)Te3S3 octahedra, edges with three equivalent Pb(2)S6 octahedra, edges with three equivalent Sn(1)Te3S3 octahedra, and edges with six equivalent Pb(1)Te3S3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Pb(1)-Te(1) bond lengths are 3.22 Å. All Pb(1)-S(1) bond lengths are 2.99 Å. In the second Pb site, Pb(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PbS6 octahedra that share corners with three equivalent Pb(3)S6 octahedra, corners with three equivalent Pb(1)Te3S3 octahedra, edges with three equivalent Pb(3)S6 octahedra, edges with three equivalent Pb(1)Te3S3 octahedra, and edges with six equivalent Pb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Pb(2)-S(1) bond lengths are 3.02 Å. All Pb(2)-S(2) bond lengths are 3.01 Å. In the third Pb site, Pb(3) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Pb(3)-S(2) bond lengths are 3.02 Å. All Pb(3)-S(3) bond lengths are 3.04 Å. In the fourth Pb site, Pb(4) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form PbS6 octahedra that share corners with three equivalent Pb(3)S6 octahedra, corners with three equivalent Sn(1)Te3S3 octahedra, edges with three equivalent Pb(3)S6 octahedra, edges with three equivalent Sn(1)Te3S3 octahedra, and edges with six equivalent Pb(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. All Pb(4)-S(3) bond lengths are 3.00 Å. All Pb(4)-S(4) bond lengths are 3.06 Å. Sn(1) is bonded to three equivalent Te(1) and three equivalent S(4) atoms to form SnTe3S3 octahedra that share corners with three equivalent Pb(4)S6 octahedra, corners with three equivalent Pb(1)Te3S3 octahedra, edges with three equivalent Pb(4)S6 octahedra, edges with three equivalent Pb(1)Te3S3 octahedra, and edges with six equivalent Sn(1)Te3S3 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. All Sn(1)-Te(1) bond lengths are 3.14 Å. All Sn(1)-S(4) bond lengths are 2.91 Å. Te(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form TeSn3Pb3 octahedra that share corners with three equivalent S(1)Pb6 octahedra, corners with three equivalent S(4)Sn3Pb3 octahedra, edges with three equivalent S(1)Pb6 octahedra, edges with three equivalent S(4)Sn3Pb3 octahedra, and edges with six equivalent Te(1)Sn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SPb6 octahedra that share corners with three equivalent Te(1)Sn3Pb3 octahedra, corners with three equivalent S(2)Pb6 octahedra, edges with three equivalent Te(1)Sn3Pb3 octahedra, edges with three equivalent S(2)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(2) is bonded to three equivalent Pb(2) and three equivalent Pb(3) atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to three equivalent Pb(3) and three equivalent Pb(4) atoms to form SPb6 octahedra that share corners with three equivalent S(2)Pb6 octahedra, corners with three equivalent S(4)Sn3Pb3 octahedra, edges with three equivalent S(2)Pb6 octahedra, edges with three equivalent S(4)Sn3Pb3 octahedra, and edges with six equivalent S(3)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth S site, S(4) is bonded to three equivalent Pb(4) and three equivalent Sn(1) atoms to form SSn3Pb3 octahedra that share corners with three equivalent Te(1)Sn3Pb3 octahedra, corners with three equivalent S(3)Pb6 octahedra, edges with three equivalent Te(1)Sn3Pb3 octahedra, edges with three equivalent S(3)Pb6 octahedra, and edges with six equivalent S(4)Sn3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.