The material described by CdIn2S2Se2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent S(1) atoms to form CdS4 tetrahedra that share corners with twelve equivalent In(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Cd site, Cd(2) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with twelve equivalent In(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 59°. In(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form InSe3S3 octahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Cd(2)Se4 tetrahedra, and edges with six equivalent In(1)Se3S3 octahedra. Se(1) is bonded to one Cd(2) and three equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing SeCdIn3 trigonal pyramids. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_CdIn2(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.008
_cell_length_b   8.008
_cell_length_c   8.008
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   363.112
_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  0.250  0.250  0.250  1.0
  In  In2  1  0.115  0.628  0.628  1.0
  In  In3  1  0.628  0.115  0.628  1.0
  In  In4  1  0.628  0.628  0.115  1.0
  In  In5  1  0.628  0.628  0.628  1.0
  Se  Se6  1  0.847  0.384  0.384  1.0
  Se  Se7  1  0.384  0.847  0.384  1.0
  Se  Se8  1  0.384  0.384  0.847  1.0
  Se  Se9  1  0.384  0.384  0.384  1.0
  S  S10  1  0.406  0.865  0.865  1.0
  S  S11  1  0.865  0.406  0.865  1.0
  S  S12  1  0.865  0.865  0.406  1.0
  S  S13  1  0.865  0.865  0.865  1.0
[/CIF]
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The material described by CdIn2S2Se2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent S(1) atoms to form CdS4 tetrahedra that share corners with twelve equivalent In(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Cd site, Cd(2) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with twelve equivalent In(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 59°. In(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form InSe3S3 octahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Cd(2)Se4 tetrahedra, and edges with six equivalent In(1)Se3S3 octahedra. Se(1) is bonded to one Cd(2) and three equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing SeCdIn3 trigonal pyramids. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_CdIn2(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.008
_cell_length_b   8.008
_cell_length_c   8.008
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   363.112
_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  0.250  0.250  0.250  1.0
  In  In2  1  0.115  0.628  0.628  1.0
  In  In3  1  0.628  0.115  0.628  1.0
  In  In4  1  0.628  0.628  0.115  1.0
  In  In5  1  0.628  0.628  0.628  1.0
  Se  Se6  1  0.847  0.384  0.384  1.0
  Se  Se7  1  0.384  0.847  0.384  1.0
  Se  Se8  1  0.384  0.384  0.847  1.0
  Se  Se9  1  0.384  0.384  0.384  1.0
  S  S10  1  0.406  0.865  0.865  1.0
  S  S11  1  0.865  0.406  0.865  1.0
  S  S12  1  0.865  0.865  0.406  1.0
  S  S13  1  0.865  0.865  0.865  1.0
[/CIF]
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