The material described by AgIn5Se8 crystallizes in the monoclinic C2 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form AgSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(3)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. In the second In site, In(2) is bonded to two equivalent Se(1) and two equivalent Se(4) atoms to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(3)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. In the third In site, In(3) is bonded to two equivalent Se(2) and two equivalent Se(4) atoms to form corner-sharing InSe4 tetrahedra. In the fourth In site, In(4) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent In(3)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one In(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one In(4) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(1), and one In(4) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one In(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5AgSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.186
_cell_length_b   7.186
_cell_length_c   8.361
_cell_angle_alpha   89.769
_cell_angle_beta   90.231
_cell_angle_gamma   70.990
_symmetry_Int_Tables_number   1
_cell_volume   408.164
_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
  In  In0  1  0.012  0.012  0.500  1.0
  In  In1  1  0.488  0.488  0.000  1.0
  In  In2  1  0.498  0.498  0.500  1.0
  In  In3  1  0.013  0.485  0.757  1.0
  In  In4  1  0.485  0.013  0.243  1.0
  Ag  Ag5  1  0.003  0.003  0.000  1.0
  Se  Se6  1  0.616  0.111  0.981  1.0
  Se  Se7  1  0.113  0.622  0.484  1.0
  Se  Se8  1  0.111  0.616  0.019  1.0
  Se  Se9  1  0.622  0.113  0.516  1.0
  Se  Se10  1  0.109  0.166  0.251  1.0
  Se  Se11  1  0.621  0.644  0.751  1.0
  Se  Se12  1  0.166  0.109  0.749  1.0
  Se  Se13  1  0.644  0.621  0.249  1.0
[/CIF]
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The material described by AgIn5Se8 crystallizes in the monoclinic C2 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form AgSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(3)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. In the second In site, In(2) is bonded to two equivalent Se(1) and two equivalent Se(4) atoms to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(3)Se4 tetrahedra, and corners with four equivalent In(4)Se4 tetrahedra. In the third In site, In(3) is bonded to two equivalent Se(2) and two equivalent Se(4) atoms to form corner-sharing InSe4 tetrahedra. In the fourth In site, In(4) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form InSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent In(3)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one In(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one In(4) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(1), and one In(4) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one In(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5AgSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.186
_cell_length_b   7.186
_cell_length_c   8.361
_cell_angle_alpha   89.769
_cell_angle_beta   90.231
_cell_angle_gamma   70.990
_symmetry_Int_Tables_number   1
_cell_volume   408.164
_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
  In  In0  1  0.012  0.012  0.500  1.0
  In  In1  1  0.488  0.488  0.000  1.0
  In  In2  1  0.498  0.498  0.500  1.0
  In  In3  1  0.013  0.485  0.757  1.0
  In  In4  1  0.485  0.013  0.243  1.0
  Ag  Ag5  1  0.003  0.003  0.000  1.0
  Se  Se6  1  0.616  0.111  0.981  1.0
  Se  Se7  1  0.113  0.622  0.484  1.0
  Se  Se8  1  0.111  0.616  0.019  1.0
  Se  Se9  1  0.622  0.113  0.516  1.0
  Se  Se10  1  0.109  0.166  0.251  1.0
  Se  Se11  1  0.621  0.644  0.751  1.0
  Se  Se12  1  0.166  0.109  0.749  1.0
  Se  Se13  1  0.644  0.621  0.249  1.0
[/CIF]
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