The material described by CdSbS2Cl 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 Sb(1)S5 square pyramids, edges with two equivalent Cd(1)S4Cl2 octahedra, and edges with three equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 47°. Sb(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form SbS5 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 Sb(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 to two equivalent Cd(1) and two equivalent Sb(1) atoms to form distorted SCd2Sb2 tetrahedra that share corners with four equivalent S(2)Cd2Sb3 square pyramids, corners with four equivalent S(1)Cd2Sb2 tetrahedra, and edges with three equivalent S(2)Cd2Sb3 square pyramids. In the second S site, S(2) is bonded to two equivalent Cd(1) and three equivalent Sb(1) atoms to form SCd2Sb3 square pyramids that share corners with four equivalent S(1)Cd2Sb2 tetrahedra, edges with four equivalent S(2)Cd2Sb3 square pyramids, and edges with three equivalent S(1)Cd2Sb2 tetrahedra. Cl(1) is bonded in a water-like geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSbS2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.948
_cell_length_b   9.743
_cell_length_c   12.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.065
_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  0.500  0.769  1.0
  Cd  Cd1  1  0.250  1.000  0.269  1.0
  Cd  Cd2  1  0.250  0.500  0.231  1.0
  Cd  Cd3  1  0.750  0.000  0.731  1.0
  Sb  Sb4  1  0.750  0.317  0.467  1.0
  Sb  Sb5  1  0.750  0.817  0.033  1.0
  Sb  Sb6  1  0.250  0.683  0.533  1.0
  Sb  Sb7  1  0.250  0.183  0.967  1.0
  S  S8  1  0.750  0.740  0.666  1.0
  S  S9  1  0.750  0.552  0.389  1.0
  S  S10  1  0.250  0.948  0.889  1.0
  S  S11  1  0.750  0.052  0.111  1.0
  S  S12  1  0.250  0.260  0.334  1.0
  S  S13  1  0.250  0.448  0.611  1.0
  S  S14  1  0.250  0.760  0.166  1.0
  S  S15  1  0.750  0.240  0.834  1.0
  Cl  Cl16  1  0.250  0.573  0.894  1.0
  Cl  Cl17  1  0.250  0.073  0.606  1.0
  Cl  Cl18  1  0.750  0.927  0.394  1.0
  Cl  Cl19  1  0.750  0.427  0.106  1.0
[/CIF]
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The material described by CdSbS2Cl 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 Sb(1)S5 square pyramids, edges with two equivalent Cd(1)S4Cl2 octahedra, and edges with three equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 47°. Sb(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form SbS5 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 Sb(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 to two equivalent Cd(1) and two equivalent Sb(1) atoms to form distorted SCd2Sb2 tetrahedra that share corners with four equivalent S(2)Cd2Sb3 square pyramids, corners with four equivalent S(1)Cd2Sb2 tetrahedra, and edges with three equivalent S(2)Cd2Sb3 square pyramids. In the second S site, S(2) is bonded to two equivalent Cd(1) and three equivalent Sb(1) atoms to form SCd2Sb3 square pyramids that share corners with four equivalent S(1)Cd2Sb2 tetrahedra, edges with four equivalent S(2)Cd2Sb3 square pyramids, and edges with three equivalent S(1)Cd2Sb2 tetrahedra. Cl(1) is bonded in a water-like geometry to two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSbS2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.948
_cell_length_b   9.743
_cell_length_c   12.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.065
_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  0.500  0.769  1.0
  Cd  Cd1  1  0.250  1.000  0.269  1.0
  Cd  Cd2  1  0.250  0.500  0.231  1.0
  Cd  Cd3  1  0.750  0.000  0.731  1.0
  Sb  Sb4  1  0.750  0.317  0.467  1.0
  Sb  Sb5  1  0.750  0.817  0.033  1.0
  Sb  Sb6  1  0.250  0.683  0.533  1.0
  Sb  Sb7  1  0.250  0.183  0.967  1.0
  S  S8  1  0.750  0.740  0.666  1.0
  S  S9  1  0.750  0.552  0.389  1.0
  S  S10  1  0.250  0.948  0.889  1.0
  S  S11  1  0.750  0.052  0.111  1.0
  S  S12  1  0.250  0.260  0.334  1.0
  S  S13  1  0.250  0.448  0.611  1.0
  S  S14  1  0.250  0.760  0.166  1.0
  S  S15  1  0.750  0.240  0.834  1.0
  Cl  Cl16  1  0.250  0.573  0.894  1.0
  Cl  Cl17  1  0.250  0.073  0.606  1.0
  Cl  Cl18  1  0.750  0.927  0.394  1.0
  Cl  Cl19  1  0.750  0.427  0.106  1.0
[/CIF]
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