The crystal structure described by AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one Cl(1) atom to form AgSe3Cl trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids and edges with six equivalent In(2)Se4Cl2 octahedra. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent Cl(1) atoms to form InSe4Cl2 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4Cl2 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. Cl(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2AgSe3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.069
_cell_length_b   8.069
_cell_length_c   8.069
_cell_angle_alpha   61.137
_cell_angle_beta   61.137
_cell_angle_gamma   61.137
_symmetry_Int_Tables_number   1
_cell_volume   380.963
_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  0.602  0.602  0.602  1.0
  Ag  Ag5  1  0.398  0.398  0.398  1.0
  Se  Se6  1  0.241  0.784  0.241  1.0
  Se  Se7  1  0.784  0.241  0.241  1.0
  Se  Se8  1  0.241  0.241  0.784  1.0
  Se  Se9  1  0.759  0.216  0.759  1.0
  Se  Se10  1  0.216  0.759  0.759  1.0
  Se  Se11  1  0.759  0.759  0.216  1.0
  Cl  Cl12  1  0.249  0.249  0.249  1.0
  Cl  Cl13  1  0.751  0.751  0.751  1.0
[/CIF]
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The crystal structure described by AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one Cl(1) atom to form AgSe3Cl trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids and edges with six equivalent In(2)Se4Cl2 octahedra. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent Cl(1) atoms to form InSe4Cl2 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4Cl2 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. Cl(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2AgSe3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.069
_cell_length_b   8.069
_cell_length_c   8.069
_cell_angle_alpha   61.137
_cell_angle_beta   61.137
_cell_angle_gamma   61.137
_symmetry_Int_Tables_number   1
_cell_volume   380.963
_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  0.602  0.602  0.602  1.0
  Ag  Ag5  1  0.398  0.398  0.398  1.0
  Se  Se6  1  0.241  0.784  0.241  1.0
  Se  Se7  1  0.784  0.241  0.241  1.0
  Se  Se8  1  0.241  0.241  0.784  1.0
  Se  Se9  1  0.759  0.216  0.759  1.0
  Se  Se10  1  0.216  0.759  0.759  1.0
  Se  Se11  1  0.759  0.759  0.216  1.0
  Cl  Cl12  1  0.249  0.249  0.249  1.0
  Cl  Cl13  1  0.751  0.751  0.751  1.0
[/CIF]
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