The material structure described by NaIrO3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent Ir(1) atoms to form distorted ONa2Ir2 tetrahedra that share corners with eight equivalent O(2)Na3Ir2 square pyramids, corners with four equivalent O(1)Na2Ir2 tetrahedra, and edges with six equivalent O(2)Na3Ir2 square pyramids. In the second O site, O(2) is bonded to three equivalent Na(1) and two equivalent Ir(1) atoms to form distorted ONa3Ir2 square pyramids that share corners with nine equivalent O(2)Na3Ir2 square pyramids, corners with four equivalent O(1)Na2Ir2 tetrahedra, edges with six equivalent O(2)Na3Ir2 square pyramids, and edges with three equivalent O(1)Na2Ir2 tetrahedra. is represented by the CIF file [CIF]
data_NaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   5.300
_cell_length_c   7.162
_cell_angle_alpha   89.998
_cell_angle_beta   90.002
_cell_angle_gamma   146.251
_symmetry_Int_Tables_number   1
_cell_volume   111.774
_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
  Na  Na0  1  0.748  0.252  0.250  1.0
  Na  Na1  1  0.252  0.748  0.750  1.0
  Ir  Ir2  1  0.000  1.000  0.500  1.0
  Ir  Ir3  1  0.000  1.000  1.000  1.0
  O  O4  1  0.075  0.925  0.250  1.0
  O  O5  1  0.925  0.075  0.750  1.0
  O  O6  1  0.384  0.616  0.440  1.0
  O  O7  1  0.616  0.384  0.560  1.0
  O  O8  1  0.384  0.616  0.060  1.0
  O  O9  1  0.616  0.384  0.940  1.0
[/CIF]
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The material structure described by NaIrO3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent Ir(1) atoms to form distorted ONa2Ir2 tetrahedra that share corners with eight equivalent O(2)Na3Ir2 square pyramids, corners with four equivalent O(1)Na2Ir2 tetrahedra, and edges with six equivalent O(2)Na3Ir2 square pyramids. In the second O site, O(2) is bonded to three equivalent Na(1) and two equivalent Ir(1) atoms to form distorted ONa3Ir2 square pyramids that share corners with nine equivalent O(2)Na3Ir2 square pyramids, corners with four equivalent O(1)Na2Ir2 tetrahedra, edges with six equivalent O(2)Na3Ir2 square pyramids, and edges with three equivalent O(1)Na2Ir2 tetrahedra. is represented by the CIF file [CIF]
data_NaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   5.300
_cell_length_c   7.162
_cell_angle_alpha   89.998
_cell_angle_beta   90.002
_cell_angle_gamma   146.251
_symmetry_Int_Tables_number   1
_cell_volume   111.774
_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
  Na  Na0  1  0.748  0.252  0.250  1.0
  Na  Na1  1  0.252  0.748  0.750  1.0
  Ir  Ir2  1  0.000  1.000  0.500  1.0
  Ir  Ir3  1  0.000  1.000  1.000  1.0
  O  O4  1  0.075  0.925  0.250  1.0
  O  O5  1  0.925  0.075  0.750  1.0
  O  O6  1  0.384  0.616  0.440  1.0
  O  O7  1  0.616  0.384  0.560  1.0
  O  O8  1  0.384  0.616  0.060  1.0
  O  O9  1  0.616  0.384  0.940  1.0
[/CIF]
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