The material structure described by AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Ag site, Ag(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent In(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form InSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second In site, In(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form InSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Se site, Se(3) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.045
_cell_length_b   10.688
_cell_length_c   7.024
_cell_angle_alpha   29.155
_cell_angle_beta   54.996
_cell_angle_gamma   41.039
_symmetry_Int_Tables_number   1
_cell_volume   186.221
_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  0.127  0.500  0.753  1.0
  In  In1  1  0.378  0.001  0.752  1.0
  Ag  Ag2  1  0.623  0.496  0.760  1.0
  Ag  Ag3  1  0.868  0.002  0.755  1.0
  Se  Se4  1  0.135  0.000  0.230  1.0
  Se  Se5  1  0.611  0.996  0.281  1.0
  Se  Se6  1  0.357  0.505  0.272  1.0
  Se  Se7  1  0.886  0.496  0.235  1.0
[/CIF]
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The material structure described by AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Ag site, Ag(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent In(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form InSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second In site, In(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form InSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Se site, Se(3) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.045
_cell_length_b   10.688
_cell_length_c   7.024
_cell_angle_alpha   29.155
_cell_angle_beta   54.996
_cell_angle_gamma   41.039
_symmetry_Int_Tables_number   1
_cell_volume   186.221
_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  0.127  0.500  0.753  1.0
  In  In1  1  0.378  0.001  0.752  1.0
  Ag  Ag2  1  0.623  0.496  0.760  1.0
  Ag  Ag3  1  0.868  0.002  0.755  1.0
  Se  Se4  1  0.135  0.000  0.230  1.0
  Se  Se5  1  0.611  0.996  0.281  1.0
  Se  Se6  1  0.357  0.505  0.272  1.0
  Se  Se7  1  0.886  0.496  0.235  1.0
[/CIF]
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