The crystal structure described by 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°. is represented by the CIF file [CIF]
data_GeTe(PbSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.321
_cell_length_b   4.321
_cell_length_c   10.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.142
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ge  Ge0  1  0.000  0.000  0.006  1.0
  Te  Te1  1  0.667  0.333  0.865  1.0
  Pb  Pb2  1  0.667  0.333  0.313  1.0
  Pb  Pb3  1  0.333  0.667  0.654  1.0
  Se  Se4  1  0.333  0.667  0.160  1.0
  Se  Se5  1  0.000  0.000  0.501  1.0
[/CIF]
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The crystal structure described by 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°. is represented by the CIF file [CIF]
data_GeTe(PbSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.321
_cell_length_b   4.321
_cell_length_c   10.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.142
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ge  Ge0  1  0.000  0.000  0.006  1.0
  Te  Te1  1  0.667  0.333  0.865  1.0
  Pb  Pb2  1  0.667  0.333  0.313  1.0
  Pb  Pb3  1  0.333  0.667  0.654  1.0
  Se  Se4  1  0.333  0.667  0.160  1.0
  Se  Se5  1  0.000  0.000  0.501  1.0
[/CIF]
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