The compound described by CdBiSe2Br crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form CdSe4Br2 octahedra that share corners with two equivalent Cd(1)Se4Br2 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Cd(1)Se4Br2 octahedra, and edges with three equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 46°. Bi(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form BiSe5 square pyramids that share corners with four equivalent Cd(1)Se4Br2 octahedra, edges with three equivalent Cd(1)Se4Br2 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 14-66°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Cd(1) and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form edge-sharing SeCd2Bi3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_CdBiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.146
_cell_length_b   10.089
_cell_length_c   13.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.253
_cell_formula_units_Z   4
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  0.750  0.005  0.763  1.0
  Cd  Cd1  1  0.750  0.505  0.737  1.0
  Cd  Cd2  1  0.250  0.995  0.237  1.0
  Cd  Cd3  1  0.250  0.495  0.263  1.0
  Bi  Bi4  1  0.750  0.809  0.472  1.0
  Bi  Bi5  1  0.250  0.691  0.972  1.0
  Bi  Bi6  1  0.750  0.309  0.028  1.0
  Bi  Bi7  1  0.250  0.191  0.528  1.0
  Se  Se8  1  0.250  0.252  0.168  1.0
  Se  Se9  1  0.250  0.752  0.332  1.0
  Se  Se10  1  0.750  0.748  0.832  1.0
  Se  Se11  1  0.750  0.555  0.114  1.0
  Se  Se12  1  0.750  0.248  0.668  1.0
  Se  Se13  1  0.250  0.945  0.614  1.0
  Se  Se14  1  0.250  0.445  0.886  1.0
  Se  Se15  1  0.750  0.055  0.386  1.0
  Br  Br16  1  0.250  0.075  0.894  1.0
  Br  Br17  1  0.750  0.925  0.106  1.0
  Br  Br18  1  0.750  0.425  0.394  1.0
  Br  Br19  1  0.250  0.575  0.606  1.0
[/CIF]
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The compound described by CdBiSe2Br crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form CdSe4Br2 octahedra that share corners with two equivalent Cd(1)Se4Br2 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Cd(1)Se4Br2 octahedra, and edges with three equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 46°. Bi(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form BiSe5 square pyramids that share corners with four equivalent Cd(1)Se4Br2 octahedra, edges with three equivalent Cd(1)Se4Br2 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 14-66°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Cd(1) and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form edge-sharing SeCd2Bi3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_CdBiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.146
_cell_length_b   10.089
_cell_length_c   13.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.253
_cell_formula_units_Z   4
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  0.750  0.005  0.763  1.0
  Cd  Cd1  1  0.750  0.505  0.737  1.0
  Cd  Cd2  1  0.250  0.995  0.237  1.0
  Cd  Cd3  1  0.250  0.495  0.263  1.0
  Bi  Bi4  1  0.750  0.809  0.472  1.0
  Bi  Bi5  1  0.250  0.691  0.972  1.0
  Bi  Bi6  1  0.750  0.309  0.028  1.0
  Bi  Bi7  1  0.250  0.191  0.528  1.0
  Se  Se8  1  0.250  0.252  0.168  1.0
  Se  Se9  1  0.250  0.752  0.332  1.0
  Se  Se10  1  0.750  0.748  0.832  1.0
  Se  Se11  1  0.750  0.555  0.114  1.0
  Se  Se12  1  0.750  0.248  0.668  1.0
  Se  Se13  1  0.250  0.945  0.614  1.0
  Se  Se14  1  0.250  0.445  0.886  1.0
  Se  Se15  1  0.750  0.055  0.386  1.0
  Br  Br16  1  0.250  0.075  0.894  1.0
  Br  Br17  1  0.750  0.925  0.106  1.0
  Br  Br18  1  0.750  0.425  0.394  1.0
  Br  Br19  1  0.250  0.575  0.606  1.0
[/CIF]
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