The material described by (BiSb)2Te3 is Caswellsilverite-like 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 Sb(1)Te6 octahedra, corners with three equivalent Te(1)Bi3Sb3 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles are 10°. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SbTe6 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form distorted TeBi3Sb3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Sb6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Sb6 octahedra, and edges with six equivalent Te(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Te site, Te(2) is bonded to six equivalent Sb(1) atoms to form TeSb6 octahedra that share corners with six equivalent Te(1)Bi3Sb3 octahedra, edges with six equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2Sb2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.025
_cell_length_b   14.025
_cell_length_c   14.025
_cell_angle_alpha   18.180
_cell_angle_beta   18.180
_cell_angle_gamma   18.180
_symmetry_Int_Tables_number   1
_cell_volume   234.539
_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  0.854  0.854  0.854  1.0
  Bi  Bi1  1  0.146  0.146  0.146  1.0
  Sb  Sb2  1  0.714  0.714  0.714  1.0
  Sb  Sb3  1  0.286  0.286  0.286  1.0
  Te  Te4  1  0.579  0.579  0.579  1.0
  Te  Te5  1  0.421  0.421  0.421  1.0
  Te  Te6  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by (BiSb)2Te3 is Caswellsilverite-like 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 Sb(1)Te6 octahedra, corners with three equivalent Te(1)Bi3Sb3 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles are 10°. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SbTe6 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form distorted TeBi3Sb3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Sb6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Sb6 octahedra, and edges with six equivalent Te(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Te site, Te(2) is bonded to six equivalent Sb(1) atoms to form TeSb6 octahedra that share corners with six equivalent Te(1)Bi3Sb3 octahedra, edges with six equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2Sb2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.025
_cell_length_b   14.025
_cell_length_c   14.025
_cell_angle_alpha   18.180
_cell_angle_beta   18.180
_cell_angle_gamma   18.180
_symmetry_Int_Tables_number   1
_cell_volume   234.539
_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  0.854  0.854  0.854  1.0
  Bi  Bi1  1  0.146  0.146  0.146  1.0
  Sb  Sb2  1  0.714  0.714  0.714  1.0
  Sb  Sb3  1  0.286  0.286  0.286  1.0
  Te  Te4  1  0.579  0.579  0.579  1.0
  Te  Te5  1  0.421  0.421  0.421  1.0
  Te  Te6  1  0.000  0.000  0.000  1.0
[/CIF]
.