The structure described by CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Se(1) is bonded to three equivalent Cu(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.796
_cell_length_b   6.796
_cell_length_c   6.796
_cell_angle_alpha   34.778
_cell_angle_beta   34.778
_cell_angle_gamma   34.778
_symmetry_Int_Tables_number   1
_cell_volume   91.140
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.238  0.238  0.238  1.0
  Se  Se3  1  0.762  0.762  0.762  1.0
[/CIF]
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The structure described by CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Se(1) is bonded to three equivalent Cu(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.796
_cell_length_b   6.796
_cell_length_c   6.796
_cell_angle_alpha   34.778
_cell_angle_beta   34.778
_cell_angle_gamma   34.778
_symmetry_Int_Tables_number   1
_cell_volume   91.140
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.238  0.238  0.238  1.0
  Se  Se3  1  0.762  0.762  0.762  1.0
[/CIF]
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