The material structure described by AgIn2S3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent S(1) and one Br(1) atom to form distorted AgS3Br trigonal pyramids that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent In(2)S4Br2 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Ag(1)S3Br trigonal pyramids and edges with six equivalent In(2)S4Br2 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) and two equivalent Br(1) atoms to form InS4Br2 octahedra that share corners with six equivalent Ag(1)S3Br trigonal pyramids, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S4Br2 octahedra. S(1) is bonded to one Ag(1), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SIn3Ag tetrahedra. Br(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2AgS3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.808
_cell_length_b   7.808
_cell_length_c   7.808
_cell_angle_alpha   60.993
_cell_angle_beta   60.993
_cell_angle_gamma   60.993
_symmetry_Int_Tables_number   1
_cell_volume   344.110
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.000  0.500  0.000  1.0
  In  In2  1  0.500  0.000  0.000  1.0
  In  In3  1  0.000  0.000  0.500  1.0
  Ag  Ag4  1  0.581  0.581  0.581  1.0
  Ag  Ag5  1  0.419  0.419  0.419  1.0
  S  S6  1  0.241  0.792  0.241  1.0
  S  S7  1  0.792  0.241  0.241  1.0
  S  S8  1  0.241  0.241  0.792  1.0
  S  S9  1  0.759  0.208  0.759  1.0
  S  S10  1  0.208  0.759  0.759  1.0
  S  S11  1  0.759  0.759  0.208  1.0
  Br  Br12  1  0.262  0.262  0.262  1.0
  Br  Br13  1  0.738  0.738  0.738  1.0
[/CIF]
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The material structure described by AgIn2S3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent S(1) and one Br(1) atom to form distorted AgS3Br trigonal pyramids that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent In(2)S4Br2 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Ag(1)S3Br trigonal pyramids and edges with six equivalent In(2)S4Br2 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) and two equivalent Br(1) atoms to form InS4Br2 octahedra that share corners with six equivalent Ag(1)S3Br trigonal pyramids, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S4Br2 octahedra. S(1) is bonded to one Ag(1), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SIn3Ag tetrahedra. Br(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2AgS3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.808
_cell_length_b   7.808
_cell_length_c   7.808
_cell_angle_alpha   60.993
_cell_angle_beta   60.993
_cell_angle_gamma   60.993
_symmetry_Int_Tables_number   1
_cell_volume   344.110
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.000  0.500  0.000  1.0
  In  In2  1  0.500  0.000  0.000  1.0
  In  In3  1  0.000  0.000  0.500  1.0
  Ag  Ag4  1  0.581  0.581  0.581  1.0
  Ag  Ag5  1  0.419  0.419  0.419  1.0
  S  S6  1  0.241  0.792  0.241  1.0
  S  S7  1  0.792  0.241  0.241  1.0
  S  S8  1  0.241  0.241  0.792  1.0
  S  S9  1  0.759  0.208  0.759  1.0
  S  S10  1  0.208  0.759  0.759  1.0
  S  S11  1  0.759  0.759  0.208  1.0
  Br  Br12  1  0.262  0.262  0.262  1.0
  Br  Br13  1  0.738  0.738  0.738  1.0
[/CIF]
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