The material described by Bi2Te3 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. Bi(1) is bonded to three equivalent Bi(1) and three equivalent Te(1) atoms to form BiBi3Te3 octahedra that share corners with three equivalent Te(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Te6 octahedra, edges with three equivalent Te(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Te6 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Te(2) atoms to form TeBi3Te3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(1)Bi3Te3 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Te(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Te site, Te(2) is bonded to six equivalent Te(1) atoms to form TeTe6 octahedra that share corners with six equivalent Bi(1)Bi3Te3 octahedra, edges with six equivalent Bi(1)Bi3Te3 octahedra, and edges with six equivalent Te(2)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Bi2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.229
_cell_length_b   10.229
_cell_length_c   10.229
_cell_angle_alpha   25.169
_cell_angle_beta   25.169
_cell_angle_gamma   25.169
_symmetry_Int_Tables_number   1
_cell_volume   170.331
_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
  Bi  Bi0  1  0.295  0.295  0.295  1.0
  Bi  Bi1  1  0.705  0.705  0.705  1.0
  Te  Te2  1  0.098  0.098  0.098  1.0
  Te  Te3  1  0.500  0.500  0.500  1.0
  Te  Te4  1  0.902  0.902  0.902  1.0
[/CIF]
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The material described by Bi2Te3 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. Bi(1) is bonded to three equivalent Bi(1) and three equivalent Te(1) atoms to form BiBi3Te3 octahedra that share corners with three equivalent Te(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Te6 octahedra, edges with three equivalent Te(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Te6 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Te(2) atoms to form TeBi3Te3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(1)Bi3Te3 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Te(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Te site, Te(2) is bonded to six equivalent Te(1) atoms to form TeTe6 octahedra that share corners with six equivalent Bi(1)Bi3Te3 octahedra, edges with six equivalent Bi(1)Bi3Te3 octahedra, and edges with six equivalent Te(2)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Bi2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.229
_cell_length_b   10.229
_cell_length_c   10.229
_cell_angle_alpha   25.169
_cell_angle_beta   25.169
_cell_angle_gamma   25.169
_symmetry_Int_Tables_number   1
_cell_volume   170.331
_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
  Bi  Bi0  1  0.295  0.295  0.295  1.0
  Bi  Bi1  1  0.705  0.705  0.705  1.0
  Te  Te2  1  0.098  0.098  0.098  1.0
  Te  Te3  1  0.500  0.500  0.500  1.0
  Te  Te4  1  0.902  0.902  0.902  1.0
[/CIF]
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