The structure described by CaIrO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) 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 three equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa3Ir2 square pyramids that share corners with nine equivalent O(1)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca2Ir2 tetrahedra, edges with six equivalent O(1)Ca3Ir2 square pyramids, and edges with three equivalent O(2)Ca2Ir2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa2Ir2 tetrahedra that share corners with eight equivalent O(1)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca2Ir2 tetrahedra, and edges with six equivalent O(1)Ca3Ir2 square pyramids. is represented by the CIF card [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.182
_cell_length_b   5.151
_cell_length_c   7.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.995
_symmetry_Int_Tables_number   1
_cell_volume   114.219
_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
  Ca  Ca0  1  0.248  0.496  0.010  1.0
  Ca  Ca1  1  0.752  0.504  0.510  1.0
  Ir  Ir2  1  1.000  0.000  0.760  1.0
  Ir  Ir3  1  0.000  1.000  0.259  1.0
  O  O4  1  0.375  0.749  0.708  1.0
  O  O5  1  0.625  0.251  0.208  1.0
  O  O6  1  0.375  0.749  0.311  1.0
  O  O7  1  0.625  0.251  0.811  1.0
  O  O8  1  0.920  0.840  0.010  1.0
  O  O9  1  0.080  0.160  0.510  1.0
[/CIF]
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The structure described by CaIrO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) 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 three equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa3Ir2 square pyramids that share corners with nine equivalent O(1)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca2Ir2 tetrahedra, edges with six equivalent O(1)Ca3Ir2 square pyramids, and edges with three equivalent O(2)Ca2Ir2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa2Ir2 tetrahedra that share corners with eight equivalent O(1)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca2Ir2 tetrahedra, and edges with six equivalent O(1)Ca3Ir2 square pyramids. is represented by the CIF card [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.182
_cell_length_b   5.151
_cell_length_c   7.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.995
_symmetry_Int_Tables_number   1
_cell_volume   114.219
_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
  Ca  Ca0  1  0.248  0.496  0.010  1.0
  Ca  Ca1  1  0.752  0.504  0.510  1.0
  Ir  Ir2  1  1.000  0.000  0.760  1.0
  Ir  Ir3  1  0.000  1.000  0.259  1.0
  O  O4  1  0.375  0.749  0.708  1.0
  O  O5  1  0.625  0.251  0.208  1.0
  O  O6  1  0.375  0.749  0.311  1.0
  O  O7  1  0.625  0.251  0.811  1.0
  O  O8  1  0.920  0.840  0.010  1.0
  O  O9  1  0.080  0.160  0.510  1.0
[/CIF]
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