The structure described by IrO3 crystallizes in the orthorhombic Cmcm space group. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ir(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ir(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_IrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.052
_cell_length_c   7.287
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   91.268
_symmetry_Int_Tables_number   1
_cell_volume   185.973
_cell_formula_units_Z   4
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  1.000  0.500  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.000  0.000  1.0
  Ir  Ir3  1  1.000  0.500  0.000  1.0
  O  O4  1  0.668  0.668  0.500  1.0
  O  O5  1  0.332  0.332  0.000  1.0
  O  O6  1  0.332  0.332  0.500  1.0
  O  O7  1  0.668  0.668  1.000  1.0
  O  O8  1  0.166  0.834  0.927  1.0
  O  O9  1  0.834  0.166  0.073  1.0
  O  O10  1  0.834  0.166  0.427  1.0
  O  O11  1  0.166  0.834  0.573  1.0
  O  O12  1  0.406  0.949  0.250  1.0
  O  O13  1  0.051  0.594  0.250  1.0
  O  O14  1  0.594  0.051  0.750  1.0
  O  O15  1  0.949  0.406  0.750  1.0
[/CIF]
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The structure described by IrO3 crystallizes in the orthorhombic Cmcm space group. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ir(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ir(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_IrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.052
_cell_length_c   7.287
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   91.268
_symmetry_Int_Tables_number   1
_cell_volume   185.973
_cell_formula_units_Z   4
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  1.000  0.500  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.000  0.000  1.0
  Ir  Ir3  1  1.000  0.500  0.000  1.0
  O  O4  1  0.668  0.668  0.500  1.0
  O  O5  1  0.332  0.332  0.000  1.0
  O  O6  1  0.332  0.332  0.500  1.0
  O  O7  1  0.668  0.668  1.000  1.0
  O  O8  1  0.166  0.834  0.927  1.0
  O  O9  1  0.834  0.166  0.073  1.0
  O  O10  1  0.834  0.166  0.427  1.0
  O  O11  1  0.166  0.834  0.573  1.0
  O  O12  1  0.406  0.949  0.250  1.0
  O  O13  1  0.051  0.594  0.250  1.0
  O  O14  1  0.594  0.051  0.750  1.0
  O  O15  1  0.949  0.406  0.750  1.0
[/CIF]
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