The crystal structure described by CdSbS2Br 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(1) and four equivalent Br(1) atoms to form CdS2Br4 octahedra that share corners with two equivalent Cd(2)S6 octahedra, corners with four equivalent Sb(1)S5 square pyramids, and edges with two equivalent Cd(1)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cd site, Cd(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CdS6 octahedra that share corners with two equivalent Cd(1)S2Br4 octahedra, corners with four equivalent Sb(1)S5 square pyramids, edges with two equivalent Cd(2)S6 octahedra, and edges with six equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 50°. Sb(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form distorted SbS5 square pyramids that share corners with two equivalent Cd(1)S2Br4 octahedra, corners with two equivalent Cd(2)S6 octahedra, edges with three equivalent Cd(2)S6 octahedra, and edges with four equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-65°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1), one Cd(2), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded to two equivalent Cd(2) and three equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing SCd2Sb3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSbS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   6.893
_cell_length_c   9.845
_cell_angle_alpha   91.538
_cell_angle_beta   90.000
_cell_angle_gamma   106.753
_symmetry_Int_Tables_number   1
_cell_volume   258.125
_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  0.000  1.0
  Cd  Cd1  1  0.000  0.000  0.500  1.0
  Sb  Sb2  1  0.286  0.572  0.685  1.0
  Sb  Sb3  1  0.714  0.428  0.315  1.0
  S  S4  1  0.914  0.828  0.739  1.0
  S  S5  1  0.354  0.707  0.450  1.0
  S  S6  1  0.646  0.293  0.550  1.0
  S  S7  1  0.086  0.172  0.261  1.0
  Br  Br8  1  0.366  0.731  0.076  1.0
  Br  Br9  1  0.634  0.269  0.924  1.0
[/CIF]
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The crystal structure described by CdSbS2Br 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(1) and four equivalent Br(1) atoms to form CdS2Br4 octahedra that share corners with two equivalent Cd(2)S6 octahedra, corners with four equivalent Sb(1)S5 square pyramids, and edges with two equivalent Cd(1)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cd site, Cd(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CdS6 octahedra that share corners with two equivalent Cd(1)S2Br4 octahedra, corners with four equivalent Sb(1)S5 square pyramids, edges with two equivalent Cd(2)S6 octahedra, and edges with six equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 50°. Sb(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form distorted SbS5 square pyramids that share corners with two equivalent Cd(1)S2Br4 octahedra, corners with two equivalent Cd(2)S6 octahedra, edges with three equivalent Cd(2)S6 octahedra, and edges with four equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-65°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1), one Cd(2), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded to two equivalent Cd(2) and three equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing SCd2Sb3 square pyramids. Br(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSbS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   6.893
_cell_length_c   9.845
_cell_angle_alpha   91.538
_cell_angle_beta   90.000
_cell_angle_gamma   106.753
_symmetry_Int_Tables_number   1
_cell_volume   258.125
_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  0.000  1.0
  Cd  Cd1  1  0.000  0.000  0.500  1.0
  Sb  Sb2  1  0.286  0.572  0.685  1.0
  Sb  Sb3  1  0.714  0.428  0.315  1.0
  S  S4  1  0.914  0.828  0.739  1.0
  S  S5  1  0.354  0.707  0.450  1.0
  S  S6  1  0.646  0.293  0.550  1.0
  S  S7  1  0.086  0.172  0.261  1.0
  Br  Br8  1  0.366  0.731  0.076  1.0
  Br  Br9  1  0.634  0.269  0.924  1.0
[/CIF]
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