The material described by (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. is represented by the Crystallographic Information File (CIF) [CIF]
data_GeTe4Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.564
_cell_length_b   4.564
_cell_length_c   12.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.027
_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  0.000  1.0
  Te  Te1  1  0.000  0.000  0.237  1.0
  Te  Te2  1  0.500  0.500  0.000  1.0
  Te  Te3  1  0.000  0.000  0.763  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.753  1.0
  Pb  Pb6  1  0.000  0.000  0.500  1.0
  Pb  Pb7  1  0.500  0.500  0.247  1.0
[/CIF]
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The material described by (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. is represented by the Crystallographic Information File (CIF) [CIF]
data_GeTe4Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.564
_cell_length_b   4.564
_cell_length_c   12.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.027
_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  0.000  1.0
  Te  Te1  1  0.000  0.000  0.237  1.0
  Te  Te2  1  0.500  0.500  0.000  1.0
  Te  Te3  1  0.000  0.000  0.763  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.753  1.0
  Pb  Pb6  1  0.000  0.000  0.500  1.0
  Pb  Pb7  1  0.500  0.500  0.247  1.0
[/CIF]
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