The material described by CuIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with twelve equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent In(2)S4 tetrahedra, and edges with six equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one In(2) and three equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In5CuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.534
_cell_length_b   7.534
_cell_length_c   7.534
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   302.387
_cell_formula_units_Z   1
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
  In  In0  1  0.619  0.144  0.619  1.0
  In  In1  1  0.619  0.619  0.144  1.0
  In  In2  1  0.000  0.000  0.000  1.0
  In  In3  1  0.144  0.619  0.619  1.0
  In  In4  1  0.619  0.619  0.619  1.0
  Cu  Cu5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.866  0.403  0.866  1.0
  S  S7  1  0.376  0.871  0.376  1.0
  S  S8  1  0.376  0.376  0.871  1.0
  S  S9  1  0.866  0.866  0.403  1.0
  S  S10  1  0.871  0.376  0.376  1.0
  S  S11  1  0.403  0.866  0.866  1.0
  S  S12  1  0.376  0.376  0.376  1.0
  S  S13  1  0.866  0.866  0.866  1.0
[/CIF]
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The material described by CuIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with twelve equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent In(2)S4 tetrahedra, and edges with six equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one In(2) and three equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In5CuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.534
_cell_length_b   7.534
_cell_length_c   7.534
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   302.387
_cell_formula_units_Z   1
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
  In  In0  1  0.619  0.144  0.619  1.0
  In  In1  1  0.619  0.619  0.144  1.0
  In  In2  1  0.000  0.000  0.000  1.0
  In  In3  1  0.144  0.619  0.619  1.0
  In  In4  1  0.619  0.619  0.619  1.0
  Cu  Cu5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.866  0.403  0.866  1.0
  S  S7  1  0.376  0.871  0.376  1.0
  S  S8  1  0.376  0.376  0.871  1.0
  S  S9  1  0.866  0.866  0.403  1.0
  S  S10  1  0.871  0.376  0.376  1.0
  S  S11  1  0.403  0.866  0.866  1.0
  S  S12  1  0.376  0.376  0.376  1.0
  S  S13  1  0.866  0.866  0.866  1.0
[/CIF]
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