(PbTe)3GeTe 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 one Te(2), one Te(3), and four equivalent Te(1) atoms to form PbTe6 octahedra that share corners with six equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(2)Te6 octahedra, and edges with four equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form PbTe6 octahedra that share corners with two equivalent Ge(1)Te6 octahedra, corners with four equivalent Pb(2)Te6 octahedra, edges with four equivalent Pb(2)Te6 octahedra, and edges with eight equivalent Pb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Ge(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form GeTe6 octahedra that share corners with two equivalent Pb(2)Te6 octahedra, corners with four equivalent Ge(1)Te6 octahedra, edges with four equivalent Ge(1)Te6 octahedra, and edges with eight equivalent Pb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Pb(2), four equivalent Pb(1), and one Ge(1) atom to form TeGePb5 octahedra that share corners with six equivalent Te(1)GePb5 octahedra, edges with four equivalent Te(2)Ge4Pb2 octahedra, edges with four equivalent Te(1)GePb5 octahedra, and edges with four equivalent Te(3)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Te site, Te(2) is bonded to two equivalent Pb(1) and four equivalent Ge(1) atoms to form TeGe4Pb2 octahedra that share corners with two equivalent Te(3)Pb6 octahedra, corners with four equivalent Te(2)Ge4Pb2 octahedra, edges with four equivalent Te(2)Ge4Pb2 octahedra, and edges with eight equivalent Te(1)GePb5 octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form TePb6 octahedra that share corners with two equivalent Te(2)Ge4Pb2 octahedra, corners with four equivalent Te(3)Pb6 octahedra, edges with four equivalent Te(3)Pb6 octahedra, and edges with eight equivalent Te(1)GePb5 octahedra. The corner-sharing octahedra are not tilted.
(PbTe)3GeTe 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 one Te(2), one Te(3), and four equivalent Te(1) atoms to form PbTe6 octahedra that share corners with six equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(2)Te6 octahedra, and edges with four equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Pb(1)-Te(2) bond length is 3.19 Å. The Pb(1)-Te(3) bond length is 3.27 Å. All Pb(1)-Te(1) bond lengths are 3.23 Å. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form PbTe6 octahedra that share corners with two equivalent Ge(1)Te6 octahedra, corners with four equivalent Pb(2)Te6 octahedra, edges with four equivalent Pb(2)Te6 octahedra, and edges with eight equivalent Pb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Pb(2)-Te(1) bond lengths are 3.39 Å. All Pb(2)-Te(3) bond lengths are 3.23 Å. Ge(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form GeTe6 octahedra that share corners with two equivalent Pb(2)Te6 octahedra, corners with four equivalent Ge(1)Te6 octahedra, edges with four equivalent Ge(1)Te6 octahedra, and edges with eight equivalent Pb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Ge(1)-Te(1) bond lengths are 3.07 Å. All Ge(1)-Te(2) bond lengths are 3.23 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Pb(2), four equivalent Pb(1), and one Ge(1) atom to form TeGePb5 octahedra that share corners with six equivalent Te(1)GePb5 octahedra, edges with four equivalent Te(2)Ge4Pb2 octahedra, edges with four equivalent Te(1)GePb5 octahedra, and edges with four equivalent Te(3)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Te site, Te(2) is bonded to two equivalent Pb(1) and four equivalent Ge(1) atoms to form TeGe4Pb2 octahedra that share corners with two equivalent Te(3)Pb6 octahedra, corners with four equivalent Te(2)Ge4Pb2 octahedra, edges with four equivalent Te(2)Ge4Pb2 octahedra, and edges with eight equivalent Te(1)GePb5 octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form TePb6 octahedra that share corners with two equivalent Te(2)Ge4Pb2 octahedra, corners with four equivalent Te(3)Pb6 octahedra, edges with four equivalent Te(3)Pb6 octahedra, and edges with eight equivalent Te(1)GePb5 octahedra. The corner-sharing octahedra are not tilted.