The material described by CrCdInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Cd(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cd(1), and two equivalent In(1) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cd(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing SCr2CdIn trigonal pyramids. is represented by the CIF file [CIF]
data_CrCdInS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   120.676
_cell_angle_beta   119.769
_cell_angle_gamma   89.617
_symmetry_Int_Tables_number   1
_cell_volume   303.923
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.500  0.000  1.0
  Cd  Cd2  1  0.376  0.626  0.750  1.0
  Cd  Cd3  1  0.624  0.374  0.250  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.227  0.740  0.013  1.0
  S  S7  1  0.227  0.214  0.487  1.0
  S  S8  1  0.215  0.754  0.462  1.0
  S  S9  1  0.792  0.754  0.038  1.0
  S  S10  1  0.773  0.260  0.987  1.0
  S  S11  1  0.773  0.786  0.513  1.0
  S  S12  1  0.785  0.246  0.538  1.0
  S  S13  1  0.208  0.246  0.962  1.0
[/CIF]
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The material described by CrCdInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Cd(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cd(1), and two equivalent In(1) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cd(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing SCr2CdIn trigonal pyramids. is represented by the CIF file [CIF]
data_CrCdInS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   120.676
_cell_angle_beta   119.769
_cell_angle_gamma   89.617
_symmetry_Int_Tables_number   1
_cell_volume   303.923
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.500  0.000  1.0
  Cd  Cd2  1  0.376  0.626  0.750  1.0
  Cd  Cd3  1  0.624  0.374  0.250  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.227  0.740  0.013  1.0
  S  S7  1  0.227  0.214  0.487  1.0
  S  S8  1  0.215  0.754  0.462  1.0
  S  S9  1  0.792  0.754  0.038  1.0
  S  S10  1  0.773  0.260  0.987  1.0
  S  S11  1  0.773  0.786  0.513  1.0
  S  S12  1  0.785  0.246  0.538  1.0
  S  S13  1  0.208  0.246  0.962  1.0
[/CIF]
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