GeTe(PbSe)2 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form PbSe6 octahedra that share corners with three equivalent Pb(2)Te3Se3 octahedra, corners with three equivalent Ge(1)Te3Se3 octahedra, edges with three equivalent Pb(2)Te3Se3 octahedra, edges with three equivalent Ge(1)Te3Se3 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Pb site, Pb(2) is bonded to three equivalent Te(1) and three equivalent Se(2) atoms to form PbTe3Se3 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Ge(1)Te3Se3 octahedra, edges with three equivalent Pb(1)Se6 octahedra, edges with three equivalent Ge(1)Te3Se3 octahedra, and edges with six equivalent Pb(2)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Ge(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form GeTe3Se3 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Pb(2)Te3Se3 octahedra, edges with three equivalent Pb(1)Se6 octahedra, edges with three equivalent Pb(2)Te3Se3 octahedra, and edges with six equivalent Ge(1)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Te(1) is bonded to three equivalent Pb(2) and three equivalent Ge(1) atoms to form TeGe3Pb3 octahedra that share corners with three equivalent Se(1)Ge3Pb3 octahedra, corners with three equivalent Se(2)Pb6 octahedra, edges with three equivalent Se(1)Ge3Pb3 octahedra, edges with three equivalent Se(2)Pb6 octahedra, and edges with six equivalent Te(1)Ge3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Ge(1) atoms to form SeGe3Pb3 octahedra that share corners with three equivalent Te(1)Ge3Pb3 octahedra, corners with three equivalent Se(2)Pb6 octahedra, edges with three equivalent Te(1)Ge3Pb3 octahedra, edges with three equivalent Se(2)Pb6 octahedra, and edges with six equivalent Se(1)Ge3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Se site, Se(2) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SePb6 octahedra that share corners with three equivalent Te(1)Ge3Pb3 octahedra, corners with three equivalent Se(1)Ge3Pb3 octahedra, edges with three equivalent Te(1)Ge3Pb3 octahedra, edges with three equivalent Se(1)Ge3Pb3 octahedra, and edges with six equivalent Se(2)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°.
GeTe(PbSe)2 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form PbSe6 octahedra that share corners with three equivalent Pb(2)Te3Se3 octahedra, corners with three equivalent Ge(1)Te3Se3 octahedra, edges with three equivalent Pb(2)Te3Se3 octahedra, edges with three equivalent Ge(1)Te3Se3 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. All Pb(1)-Se(1) bond lengths are 2.99 Å. All Pb(1)-Se(2) bond lengths are 3.22 Å. In the second Pb site, Pb(2) is bonded to three equivalent Te(1) and three equivalent Se(2) atoms to form PbTe3Se3 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Ge(1)Te3Se3 octahedra, edges with three equivalent Pb(1)Se6 octahedra, edges with three equivalent Ge(1)Te3Se3 octahedra, and edges with six equivalent Pb(2)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. All Pb(2)-Te(1) bond lengths are 3.38 Å. All Pb(2)-Se(2) bond lengths are 2.99 Å. Ge(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form GeTe3Se3 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Pb(2)Te3Se3 octahedra, edges with three equivalent Pb(1)Se6 octahedra, edges with three equivalent Pb(2)Te3Se3 octahedra, and edges with six equivalent Ge(1)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. All Ge(1)-Te(1) bond lengths are 2.93 Å. All Ge(1)-Se(1) bond lengths are 3.00 Å. Te(1) is bonded to three equivalent Pb(2) and three equivalent Ge(1) atoms to form TeGe3Pb3 octahedra that share corners with three equivalent Se(1)Ge3Pb3 octahedra, corners with three equivalent Se(2)Pb6 octahedra, edges with three equivalent Se(1)Ge3Pb3 octahedra, edges with three equivalent Se(2)Pb6 octahedra, and edges with six equivalent Te(1)Ge3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Ge(1) atoms to form SeGe3Pb3 octahedra that share corners with three equivalent Te(1)Ge3Pb3 octahedra, corners with three equivalent Se(2)Pb6 octahedra, edges with three equivalent Te(1)Ge3Pb3 octahedra, edges with three equivalent Se(2)Pb6 octahedra, and edges with six equivalent Se(1)Ge3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Se site, Se(2) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SePb6 octahedra that share corners with three equivalent Te(1)Ge3Pb3 octahedra, corners with three equivalent Se(1)Ge3Pb3 octahedra, edges with three equivalent Te(1)Ge3Pb3 octahedra, edges with three equivalent Se(1)Ge3Pb3 octahedra, and edges with six equivalent Se(2)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°.