The compound described by CdBiS2Cl crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent Cl(1) atoms to form CdS4Cl2 octahedra that share corners with two equivalent Cd(1)S4Cl2 octahedra, corners with four equivalent Bi(1)S5 square pyramids, edges with two equivalent Cd(1)S4Cl2 octahedra, and edges with three equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 47°. Bi(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form BiS5 square pyramids that share corners with four equivalent Cd(1)S4Cl2 octahedra, edges with three equivalent Cd(1)S4Cl2 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form edge-sharing SCd2Bi3 square pyramids. Cl(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiS2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   9.671
_cell_length_c   12.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.002
_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  0.996  0.764  1.0
  Cd  Cd1  1  0.250  0.004  0.236  1.0
  Cd  Cd2  1  0.750  0.496  0.736  1.0
  Cd  Cd3  1  0.250  0.504  0.264  1.0
  Bi  Bi4  1  0.250  0.806  0.527  1.0
  Bi  Bi5  1  0.250  0.306  0.973  1.0
  Bi  Bi6  1  0.750  0.694  0.027  1.0
  Bi  Bi7  1  0.750  0.194  0.473  1.0
  S  S8  1  0.750  0.753  0.668  1.0
  S  S9  1  0.250  0.747  0.168  1.0
  S  S10  1  0.750  0.447  0.112  1.0
  S  S11  1  0.250  0.553  0.888  1.0
  S  S12  1  0.750  0.253  0.832  1.0
  S  S13  1  0.750  0.947  0.388  1.0
  S  S14  1  0.250  0.053  0.612  1.0
  S  S15  1  0.250  0.247  0.332  1.0
  Cl  Cl16  1  0.750  0.074  0.106  1.0
  Cl  Cl17  1  0.750  0.574  0.394  1.0
  Cl  Cl18  1  0.250  0.926  0.894  1.0
  Cl  Cl19  1  0.250  0.426  0.606  1.0
[/CIF]
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The compound described by CdBiS2Cl crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent Cl(1) atoms to form CdS4Cl2 octahedra that share corners with two equivalent Cd(1)S4Cl2 octahedra, corners with four equivalent Bi(1)S5 square pyramids, edges with two equivalent Cd(1)S4Cl2 octahedra, and edges with three equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 47°. Bi(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form BiS5 square pyramids that share corners with four equivalent Cd(1)S4Cl2 octahedra, edges with three equivalent Cd(1)S4Cl2 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Cd(1) and three equivalent Bi(1) atoms to form edge-sharing SCd2Bi3 square pyramids. Cl(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdBiS2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   9.671
_cell_length_c   12.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.002
_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  0.996  0.764  1.0
  Cd  Cd1  1  0.250  0.004  0.236  1.0
  Cd  Cd2  1  0.750  0.496  0.736  1.0
  Cd  Cd3  1  0.250  0.504  0.264  1.0
  Bi  Bi4  1  0.250  0.806  0.527  1.0
  Bi  Bi5  1  0.250  0.306  0.973  1.0
  Bi  Bi6  1  0.750  0.694  0.027  1.0
  Bi  Bi7  1  0.750  0.194  0.473  1.0
  S  S8  1  0.750  0.753  0.668  1.0
  S  S9  1  0.250  0.747  0.168  1.0
  S  S10  1  0.750  0.447  0.112  1.0
  S  S11  1  0.250  0.553  0.888  1.0
  S  S12  1  0.750  0.253  0.832  1.0
  S  S13  1  0.750  0.947  0.388  1.0
  S  S14  1  0.250  0.053  0.612  1.0
  S  S15  1  0.250  0.247  0.332  1.0
  Cl  Cl16  1  0.750  0.074  0.106  1.0
  Cl  Cl17  1  0.750  0.574  0.394  1.0
  Cl  Cl18  1  0.250  0.926  0.894  1.0
  Cl  Cl19  1  0.250  0.426  0.606  1.0
[/CIF]
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