The crystal structure described by CdBiSe2I crystallizes in the monoclinic C2/m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CdSe6 octahedra that share corners with two equivalent Cd(2)Se2I4 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Cd(1)Se6 octahedra, and edges with six equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Cd site, Cd(2) is bonded to two equivalent Se(2) and four equivalent I(1) atoms to form CdSe2I4 octahedra that share corners with two equivalent Cd(1)Se6 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, and edges with two equivalent Cd(2)Se2I4 octahedra. The corner-sharing octahedral tilt angles are 47°. Bi(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form BiSe5 square pyramids that share corners with two equivalent Cd(2)Se2I4 octahedra, corners with two equivalent Cd(1)Se6 octahedra, edges with three equivalent Cd(1)Se6 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 13-65°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeCd2Bi3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cd(1), one Cd(2), and two equivalent Bi(1) atoms. I(1) is bonded in an L-shaped geometry to two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiSe2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   10.323
_cell_angle_alpha   88.664
_cell_angle_beta   88.664
_cell_angle_gamma   34.030
_symmetry_Int_Tables_number   1
_cell_volume   299.857
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.000  0.000  0.500  1.0
  Cd  Cd1  1  0.000  0.000  0.000  1.0
  Bi  Bi2  1  0.714  0.714  0.684  1.0
  Bi  Bi3  1  0.286  0.286  0.316  1.0
  Se  Se4  1  0.642  0.642  0.442  1.0
  Se  Se5  1  0.358  0.358  0.558  1.0
  Se  Se6  1  0.081  0.081  0.740  1.0
  Se  Se7  1  0.919  0.919  0.260  1.0
  I  I8  1  0.362  0.362  0.925  1.0
  I  I9  1  0.638  0.638  0.075  1.0
[/CIF]
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The crystal structure described by CdBiSe2I crystallizes in the monoclinic C2/m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CdSe6 octahedra that share corners with two equivalent Cd(2)Se2I4 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Cd(1)Se6 octahedra, and edges with six equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Cd site, Cd(2) is bonded to two equivalent Se(2) and four equivalent I(1) atoms to form CdSe2I4 octahedra that share corners with two equivalent Cd(1)Se6 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, and edges with two equivalent Cd(2)Se2I4 octahedra. The corner-sharing octahedral tilt angles are 47°. Bi(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form BiSe5 square pyramids that share corners with two equivalent Cd(2)Se2I4 octahedra, corners with two equivalent Cd(1)Se6 octahedra, edges with three equivalent Cd(1)Se6 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 13-65°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeCd2Bi3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cd(1), one Cd(2), and two equivalent Bi(1) atoms. I(1) is bonded in an L-shaped geometry to two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiSe2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   10.323
_cell_angle_alpha   88.664
_cell_angle_beta   88.664
_cell_angle_gamma   34.030
_symmetry_Int_Tables_number   1
_cell_volume   299.857
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.000  0.000  0.500  1.0
  Cd  Cd1  1  0.000  0.000  0.000  1.0
  Bi  Bi2  1  0.714  0.714  0.684  1.0
  Bi  Bi3  1  0.286  0.286  0.316  1.0
  Se  Se4  1  0.642  0.642  0.442  1.0
  Se  Se5  1  0.358  0.358  0.558  1.0
  Se  Se6  1  0.081  0.081  0.740  1.0
  Se  Se7  1  0.919  0.919  0.260  1.0
  I  I8  1  0.362  0.362  0.925  1.0
  I  I9  1  0.638  0.638  0.075  1.0
[/CIF]
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