The material described by Cr4CuGaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. is represented by the CIF card [CIF]
data_Cr4GaCuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.062
_cell_length_b   7.062
_cell_length_c   7.062
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   248.992
_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
  Cr  Cr0  1  0.636  0.121  0.121  1.0
  Cr  Cr1  1  0.121  0.636  0.121  1.0
  Cr  Cr2  1  0.121  0.121  0.636  1.0
  Cr  Cr3  1  0.121  0.121  0.121  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.349  0.884  0.884  1.0
  S  S7  1  0.884  0.349  0.884  1.0
  S  S8  1  0.884  0.884  0.349  1.0
  S  S9  1  0.884  0.884  0.884  1.0
  S  S10  1  0.903  0.366  0.366  1.0
  S  S11  1  0.366  0.903  0.366  1.0
  S  S12  1  0.366  0.366  0.903  1.0
  S  S13  1  0.366  0.366  0.366  1.0
[/CIF]
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The material described by Cr4CuGaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. is represented by the CIF card [CIF]
data_Cr4GaCuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.062
_cell_length_b   7.062
_cell_length_c   7.062
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   248.992
_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
  Cr  Cr0  1  0.636  0.121  0.121  1.0
  Cr  Cr1  1  0.121  0.636  0.121  1.0
  Cr  Cr2  1  0.121  0.121  0.636  1.0
  Cr  Cr3  1  0.121  0.121  0.121  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.349  0.884  0.884  1.0
  S  S7  1  0.884  0.349  0.884  1.0
  S  S8  1  0.884  0.884  0.349  1.0
  S  S9  1  0.884  0.884  0.884  1.0
  S  S10  1  0.903  0.366  0.366  1.0
  S  S11  1  0.366  0.903  0.366  1.0
  S  S12  1  0.366  0.366  0.903  1.0
  S  S13  1  0.366  0.366  0.366  1.0
[/CIF]
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