The material structure described by Cr4AgInS8 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 Ag(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Ag(1) is bonded to four equivalent S(2) atoms to form AgS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. In(1) is bonded to four equivalent S(1) atoms to form InS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and one In(1) atom to form SCr3In tetrahedra that share corners with three equivalent S(1)Cr3In tetrahedra, corners with nine equivalent S(2)Cr3Ag trigonal pyramids, and edges with three equivalent S(1)Cr3In tetrahedra. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ag(1) atom to form distorted SCr3Ag trigonal pyramids that share corners with nine equivalent S(1)Cr3In tetrahedra, corners with three equivalent S(2)Cr3Ag trigonal pyramids, and edges with three equivalent S(2)Cr3Ag trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr4InAgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   7.275
_cell_length_c   7.275
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   272.263
_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  0.621  0.621  0.137  1.0
  Cr  Cr1  1  0.621  0.137  0.621  1.0
  Cr  Cr2  1  0.137  0.621  0.621  1.0
  Cr  Cr3  1  0.621  0.621  0.621  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.860  0.860  0.421  1.0
  S  S7  1  0.860  0.421  0.860  1.0
  S  S8  1  0.421  0.860  0.860  1.0
  S  S9  1  0.860  0.860  0.860  1.0
  S  S10  1  0.390  0.390  0.829  1.0
  S  S11  1  0.390  0.829  0.390  1.0
  S  S12  1  0.829  0.390  0.390  1.0
  S  S13  1  0.390  0.390  0.390  1.0
[/CIF]
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The material structure described by Cr4AgInS8 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 Ag(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Ag(1) is bonded to four equivalent S(2) atoms to form AgS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. In(1) is bonded to four equivalent S(1) atoms to form InS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and one In(1) atom to form SCr3In tetrahedra that share corners with three equivalent S(1)Cr3In tetrahedra, corners with nine equivalent S(2)Cr3Ag trigonal pyramids, and edges with three equivalent S(1)Cr3In tetrahedra. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ag(1) atom to form distorted SCr3Ag trigonal pyramids that share corners with nine equivalent S(1)Cr3In tetrahedra, corners with three equivalent S(2)Cr3Ag trigonal pyramids, and edges with three equivalent S(2)Cr3Ag trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr4InAgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   7.275
_cell_length_c   7.275
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   272.263
_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  0.621  0.621  0.137  1.0
  Cr  Cr1  1  0.621  0.137  0.621  1.0
  Cr  Cr2  1  0.137  0.621  0.621  1.0
  Cr  Cr3  1  0.621  0.621  0.621  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.860  0.860  0.421  1.0
  S  S7  1  0.860  0.421  0.860  1.0
  S  S8  1  0.421  0.860  0.860  1.0
  S  S9  1  0.860  0.860  0.860  1.0
  S  S10  1  0.390  0.390  0.829  1.0
  S  S11  1  0.390  0.829  0.390  1.0
  S  S12  1  0.829  0.390  0.390  1.0
  S  S13  1  0.390  0.390  0.390  1.0
[/CIF]
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