The compound described by AgIn2Se3I is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one I(1) atom to form distorted AgSe3I trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4I2 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. 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)Se3I trigonal pyramids and edges with six equivalent In(2)Se4I2 octahedra. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent I(1) atoms to form InSe4I2 octahedra that share corners with six equivalent Ag(1)Se3I trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4I2 octahedra. Se(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 SeIn3Ag tetrahedra. I(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 card [CIF]
data_In2AgSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   8.269
_cell_angle_alpha   60.467
_cell_angle_beta   60.467
_cell_angle_gamma   60.467
_symmetry_Int_Tables_number   1
_cell_volume   404.064
_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  0.585  0.585  0.585  1.0
  Ag  Ag5  1  0.415  0.415  0.415  1.0
  Se  Se6  1  0.242  0.791  0.242  1.0
  Se  Se7  1  0.791  0.242  0.242  1.0
  Se  Se8  1  0.242  0.242  0.791  1.0
  Se  Se9  1  0.758  0.209  0.758  1.0
  Se  Se10  1  0.209  0.758  0.758  1.0
  Se  Se11  1  0.758  0.758  0.209  1.0
  I  I12  1  0.264  0.264  0.264  1.0
  I  I13  1  0.736  0.736  0.736  1.0
[/CIF]
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The compound described by AgIn2Se3I is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one I(1) atom to form distorted AgSe3I trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4I2 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. 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)Se3I trigonal pyramids and edges with six equivalent In(2)Se4I2 octahedra. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent I(1) atoms to form InSe4I2 octahedra that share corners with six equivalent Ag(1)Se3I trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4I2 octahedra. Se(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 SeIn3Ag tetrahedra. I(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 card [CIF]
data_In2AgSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   8.269
_cell_angle_alpha   60.467
_cell_angle_beta   60.467
_cell_angle_gamma   60.467
_symmetry_Int_Tables_number   1
_cell_volume   404.064
_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  0.585  0.585  0.585  1.0
  Ag  Ag5  1  0.415  0.415  0.415  1.0
  Se  Se6  1  0.242  0.791  0.242  1.0
  Se  Se7  1  0.791  0.242  0.242  1.0
  Se  Se8  1  0.242  0.242  0.791  1.0
  Se  Se9  1  0.758  0.209  0.758  1.0
  Se  Se10  1  0.209  0.758  0.758  1.0
  Se  Se11  1  0.758  0.758  0.209  1.0
  I  I12  1  0.264  0.264  0.264  1.0
  I  I13  1  0.736  0.736  0.736  1.0
[/CIF]
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