The material structure described by Pb2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form a mixture of corner and edge-sharing PbTe3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to six equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Se(1)Pb6 octahedra, edges with six equivalent Te(1)Pb6 octahedra, and edges with six equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 3°. Se(1) is bonded to six equivalent Pb(1) atoms to form SePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with six equivalent Te(1)Pb6 octahedra, and edges with six equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TePb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.780
_cell_length_b   7.780
_cell_length_c   7.780
_cell_angle_alpha   33.574
_cell_angle_beta   33.574
_cell_angle_gamma   33.574
_symmetry_Int_Tables_number   1
_cell_volume   128.302
_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
  Te  Te0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.255  0.255  0.255  1.0
  Pb  Pb2  1  0.745  0.745  0.745  1.0
  Se  Se3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Pb2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form a mixture of corner and edge-sharing PbTe3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to six equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Se(1)Pb6 octahedra, edges with six equivalent Te(1)Pb6 octahedra, and edges with six equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 3°. Se(1) is bonded to six equivalent Pb(1) atoms to form SePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with six equivalent Te(1)Pb6 octahedra, and edges with six equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TePb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.780
_cell_length_b   7.780
_cell_length_c   7.780
_cell_angle_alpha   33.574
_cell_angle_beta   33.574
_cell_angle_gamma   33.574
_symmetry_Int_Tables_number   1
_cell_volume   128.302
_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
  Te  Te0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.255  0.255  0.255  1.0
  Pb  Pb2  1  0.745  0.745  0.745  1.0
  Se  Se3  1  0.000  0.000  0.000  1.0
[/CIF]
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