The structure described by Ir3Se8 crystallizes in the trigonal R-3 space group. Ir(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form IrSe6 octahedra that share corners with eight equivalent Ir(1)Se6 octahedra and corners with two equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir(1) and one Se(1) atom. In the second Se site, Se(2) is bonded to three equivalent Ir(1) and one Se(2) atom to form distorted SeIr3Se trigonal pyramids that share corners with three equivalent Ir(1)Se6 octahedra and corners with three equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF card [CIF]
data_Ir3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.023
_cell_length_b   6.023
_cell_length_c   6.023
_cell_angle_alpha   90.257
_cell_angle_beta   90.256
_cell_angle_gamma   90.258
_symmetry_Int_Tables_number   1
_cell_volume   218.514
_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
  Ir  Ir0  1  0.500  0.000  0.500  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.384  0.116  0.880  1.0
  Se  Se4  1  0.116  0.880  0.384  1.0
  Se  Se5  1  0.880  0.384  0.116  1.0
  Se  Se6  1  0.374  0.374  0.374  1.0
  Se  Se7  1  0.626  0.626  0.626  1.0
  Se  Se8  1  0.120  0.616  0.884  1.0
  Se  Se9  1  0.884  0.120  0.616  1.0
  Se  Se10  1  0.616  0.884  0.120  1.0
[/CIF]
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The structure described by Ir3Se8 crystallizes in the trigonal R-3 space group. Ir(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form IrSe6 octahedra that share corners with eight equivalent Ir(1)Se6 octahedra and corners with two equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir(1) and one Se(1) atom. In the second Se site, Se(2) is bonded to three equivalent Ir(1) and one Se(2) atom to form distorted SeIr3Se trigonal pyramids that share corners with three equivalent Ir(1)Se6 octahedra and corners with three equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF card [CIF]
data_Ir3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.023
_cell_length_b   6.023
_cell_length_c   6.023
_cell_angle_alpha   90.257
_cell_angle_beta   90.256
_cell_angle_gamma   90.258
_symmetry_Int_Tables_number   1
_cell_volume   218.514
_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
  Ir  Ir0  1  0.500  0.000  0.500  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.384  0.116  0.880  1.0
  Se  Se4  1  0.116  0.880  0.384  1.0
  Se  Se5  1  0.880  0.384  0.116  1.0
  Se  Se6  1  0.374  0.374  0.374  1.0
  Se  Se7  1  0.626  0.626  0.626  1.0
  Se  Se8  1  0.120  0.616  0.884  1.0
  Se  Se9  1  0.884  0.120  0.616  1.0
  Se  Se10  1  0.616  0.884  0.120  1.0
[/CIF]
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