The structure described by CuInAl4S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Al(1)S4 tetrahedra, and edges with six equivalent Al(2)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(4) and three equivalent S(3) atoms to form AlS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Al site, Al(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Al(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Al(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one In(1), and two equivalent Al(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Al(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one In(1), one Al(1), and two equivalent Al(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal pyramidal geometry to one Al(1) and three equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al4InCuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.236
_cell_length_b   7.236
_cell_length_c   7.236
_cell_angle_alpha   59.419
_cell_angle_beta   59.419
_cell_angle_gamma   59.419
_symmetry_Int_Tables_number   1
_cell_volume   264.324
_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
  Al  Al0  1  0.375  0.375  0.375  1.0
  Al  Al1  1  0.521  0.992  0.992  1.0
  Al  Al2  1  0.992  0.992  0.521  1.0
  Al  Al3  1  0.992  0.521  0.992  1.0
  In  In4  1  0.995  0.995  0.995  1.0
  Cu  Cu5  1  0.626  0.626  0.626  1.0
  S  S6  1  0.234  0.746  0.746  1.0
  S  S7  1  0.746  0.746  0.234  1.0
  S  S8  1  0.746  0.234  0.746  1.0
  S  S9  1  0.757  0.757  0.757  1.0
  S  S10  1  0.770  0.252  0.252  1.0
  S  S11  1  0.252  0.252  0.770  1.0
  S  S12  1  0.252  0.770  0.252  1.0
  S  S13  1  0.242  0.242  0.242  1.0
[/CIF]
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The structure described by CuInAl4S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Al(1)S4 tetrahedra, and edges with six equivalent Al(2)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(4) and three equivalent S(3) atoms to form AlS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Al site, Al(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Al(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Al(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one In(1), and two equivalent Al(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Al(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one In(1), one Al(1), and two equivalent Al(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal pyramidal geometry to one Al(1) and three equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al4InCuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.236
_cell_length_b   7.236
_cell_length_c   7.236
_cell_angle_alpha   59.419
_cell_angle_beta   59.419
_cell_angle_gamma   59.419
_symmetry_Int_Tables_number   1
_cell_volume   264.324
_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
  Al  Al0  1  0.375  0.375  0.375  1.0
  Al  Al1  1  0.521  0.992  0.992  1.0
  Al  Al2  1  0.992  0.992  0.521  1.0
  Al  Al3  1  0.992  0.521  0.992  1.0
  In  In4  1  0.995  0.995  0.995  1.0
  Cu  Cu5  1  0.626  0.626  0.626  1.0
  S  S6  1  0.234  0.746  0.746  1.0
  S  S7  1  0.746  0.746  0.234  1.0
  S  S8  1  0.746  0.234  0.746  1.0
  S  S9  1  0.757  0.757  0.757  1.0
  S  S10  1  0.770  0.252  0.252  1.0
  S  S11  1  0.252  0.252  0.770  1.0
  S  S12  1  0.252  0.770  0.252  1.0
  S  S13  1  0.242  0.242  0.242  1.0
[/CIF]
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