The structure described by CaIrO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and four equivalent Ir(1) atoms to form OCaIr4 square pyramids that share corners with four equivalent O(1)CaIr4 square pyramids, corners with six equivalent O(2)Ca3Ir tetrahedra, edges with four equivalent O(1)CaIr4 square pyramids, and edges with four equivalent O(2)Ca3Ir tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Ir(1) atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent O(1)CaIr4 square pyramids, corners with ten equivalent O(2)Ca3Ir tetrahedra, edges with two equivalent O(1)CaIr4 square pyramids, and edges with three equivalent O(2)Ca3Ir tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   6.543
_cell_length_c   5.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.468
_symmetry_Int_Tables_number   1
_cell_volume   128.735
_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  0.698  0.302  0.750  1.0
  Ca  Ca1  1  0.302  0.698  0.250  1.0
  Ir  Ir2  1  0.000  0.000  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.505  0.495  0.750  1.0
  O  O5  1  0.495  0.505  0.250  1.0
  O  O6  1  0.849  0.151  0.002  1.0
  O  O7  1  0.151  0.849  0.998  1.0
  O  O8  1  0.849  0.151  0.498  1.0
  O  O9  1  0.151  0.849  0.502  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 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and four equivalent Ir(1) atoms to form OCaIr4 square pyramids that share corners with four equivalent O(1)CaIr4 square pyramids, corners with six equivalent O(2)Ca3Ir tetrahedra, edges with four equivalent O(1)CaIr4 square pyramids, and edges with four equivalent O(2)Ca3Ir tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Ir(1) atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent O(1)CaIr4 square pyramids, corners with ten equivalent O(2)Ca3Ir tetrahedra, edges with two equivalent O(1)CaIr4 square pyramids, and edges with three equivalent O(2)Ca3Ir tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   6.543
_cell_length_c   5.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.468
_symmetry_Int_Tables_number   1
_cell_volume   128.735
_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  0.698  0.302  0.750  1.0
  Ca  Ca1  1  0.302  0.698  0.250  1.0
  Ir  Ir2  1  0.000  0.000  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.505  0.495  0.750  1.0
  O  O5  1  0.495  0.505  0.250  1.0
  O  O6  1  0.849  0.151  0.002  1.0
  O  O7  1  0.151  0.849  0.998  1.0
  O  O8  1  0.849  0.151  0.498  1.0
  O  O9  1  0.151  0.849  0.502  1.0
[/CIF]
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