The material structure described by CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.645
_cell_length_c   7.646
_cell_angle_alpha   89.999
_cell_angle_beta   90.004
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   228.690
_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
  Ca  Ca0  1  0.519  0.065  0.250  1.0
  Ca  Ca1  1  0.481  0.935  0.750  1.0
  Ca  Ca2  1  0.981  0.565  0.250  1.0
  Ca  Ca3  1  0.019  0.435  0.750  1.0
  Ir  Ir4  1  0.000  0.000  0.500  1.0
  Ir  Ir5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.310  0.195  0.947  1.0
  O  O9  1  0.607  0.542  0.750  1.0
  O  O10  1  0.393  0.458  0.250  1.0
  O  O11  1  0.810  0.305  0.447  1.0
  O  O12  1  0.810  0.305  0.053  1.0
  O  O13  1  0.690  0.805  0.053  1.0
  O  O14  1  0.190  0.695  0.553  1.0
  O  O15  1  0.107  0.958  0.250  1.0
  O  O16  1  0.690  0.805  0.447  1.0
  O  O17  1  0.190  0.695  0.947  1.0
  O  O18  1  0.310  0.195  0.553  1.0
  O  O19  1  0.893  0.042  0.750  1.0
[/CIF]
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The material structure described by CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.645
_cell_length_c   7.646
_cell_angle_alpha   89.999
_cell_angle_beta   90.004
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   228.690
_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
  Ca  Ca0  1  0.519  0.065  0.250  1.0
  Ca  Ca1  1  0.481  0.935  0.750  1.0
  Ca  Ca2  1  0.981  0.565  0.250  1.0
  Ca  Ca3  1  0.019  0.435  0.750  1.0
  Ir  Ir4  1  0.000  0.000  0.500  1.0
  Ir  Ir5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.310  0.195  0.947  1.0
  O  O9  1  0.607  0.542  0.750  1.0
  O  O10  1  0.393  0.458  0.250  1.0
  O  O11  1  0.810  0.305  0.447  1.0
  O  O12  1  0.810  0.305  0.053  1.0
  O  O13  1  0.690  0.805  0.053  1.0
  O  O14  1  0.190  0.695  0.553  1.0
  O  O15  1  0.107  0.958  0.250  1.0
  O  O16  1  0.690  0.805  0.447  1.0
  O  O17  1  0.190  0.695  0.947  1.0
  O  O18  1  0.310  0.195  0.553  1.0
  O  O19  1  0.893  0.042  0.750  1.0
[/CIF]
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