The material described by CdBiS2Br 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 S(2) and four equivalent S(1) atoms to form CdS6 octahedra that share corners with two equivalent Cd(2)S2Br4 octahedra, corners with four equivalent Bi(1)S5 square pyramids, edges with two equivalent Cd(1)S6 octahedra, and edges with six equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Cd site, Cd(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form CdS2Br4 octahedra that share corners with two equivalent Cd(1)S6 octahedra, corners with four equivalent Bi(1)S5 square pyramids, and edges with two equivalent Cd(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 48°. Bi(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form BiS5 square pyramids that share corners with two equivalent Cd(2)S2Br4 octahedra, corners with two equivalent Cd(1)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form SCd2Bi3 square pyramids that share corners with two equivalent S(1)Cd2Bi3 square pyramids, corners with four equivalent S(2)Cd2Bi2 tetrahedra, edges with five equivalent S(1)Cd2Bi3 square pyramids, and edges with three equivalent S(2)Cd2Bi2 tetrahedra. In the second S site, S(2) is bonded to one Cd(1), one Cd(2), and two equivalent Bi(1) atoms to form distorted SCd2Bi2 tetrahedra that share corners with four equivalent S(1)Cd2Bi3 square pyramids, corners with four equivalent S(2)Cd2Bi2 tetrahedra, and edges with three equivalent S(1)Cd2Bi3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.059
_cell_length_b   6.909
_cell_length_c   9.713
_cell_angle_alpha   91.675
_cell_angle_beta   90.000
_cell_angle_gamma   107.082
_symmetry_Int_Tables_number   1
_cell_volume   260.226
_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  0.282  0.565  0.694  1.0
  Bi  Bi3  1  0.718  0.435  0.306  1.0
  S  S4  1  0.356  0.711  0.446  1.0
  S  S5  1  0.918  0.836  0.744  1.0
  S  S6  1  0.644  0.289  0.554  1.0
  S  S7  1  0.082  0.164  0.256  1.0
  Br  Br8  1  0.362  0.723  0.072  1.0
  Br  Br9  1  0.638  0.277  0.928  1.0
[/CIF]
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The material described by CdBiS2Br 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 S(2) and four equivalent S(1) atoms to form CdS6 octahedra that share corners with two equivalent Cd(2)S2Br4 octahedra, corners with four equivalent Bi(1)S5 square pyramids, edges with two equivalent Cd(1)S6 octahedra, and edges with six equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Cd site, Cd(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form CdS2Br4 octahedra that share corners with two equivalent Cd(1)S6 octahedra, corners with four equivalent Bi(1)S5 square pyramids, and edges with two equivalent Cd(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 48°. Bi(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form BiS5 square pyramids that share corners with two equivalent Cd(2)S2Br4 octahedra, corners with two equivalent Cd(1)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form SCd2Bi3 square pyramids that share corners with two equivalent S(1)Cd2Bi3 square pyramids, corners with four equivalent S(2)Cd2Bi2 tetrahedra, edges with five equivalent S(1)Cd2Bi3 square pyramids, and edges with three equivalent S(2)Cd2Bi2 tetrahedra. In the second S site, S(2) is bonded to one Cd(1), one Cd(2), and two equivalent Bi(1) atoms to form distorted SCd2Bi2 tetrahedra that share corners with four equivalent S(1)Cd2Bi3 square pyramids, corners with four equivalent S(2)Cd2Bi2 tetrahedra, and edges with three equivalent S(1)Cd2Bi3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.059
_cell_length_b   6.909
_cell_length_c   9.713
_cell_angle_alpha   91.675
_cell_angle_beta   90.000
_cell_angle_gamma   107.082
_symmetry_Int_Tables_number   1
_cell_volume   260.226
_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  0.282  0.565  0.694  1.0
  Bi  Bi3  1  0.718  0.435  0.306  1.0
  S  S4  1  0.356  0.711  0.446  1.0
  S  S5  1  0.918  0.836  0.744  1.0
  S  S6  1  0.644  0.289  0.554  1.0
  S  S7  1  0.082  0.164  0.256  1.0
  Br  Br8  1  0.362  0.723  0.072  1.0
  Br  Br9  1  0.638  0.277  0.928  1.0
[/CIF]
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