The material structure described by Ca2IrRhO6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form IrO6 octahedra that share corners with two equivalent Rh(1)O6 octahedra and edges with two equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form RhO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and edges with two equivalent Rh(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ir(1), and one Rh(1) atom to form distorted OCa2IrRh tetrahedra that share corners with four equivalent O(3)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra, edges with three equivalent O(3)Ca3Ir2 square pyramids, and edges with three equivalent O(2)Ca3Rh2 square pyramids. In the second O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa3Rh2 square pyramids that share corners with two equivalent O(2)Ca3Rh2 square pyramids, corners with seven equivalent O(3)Ca3Ir2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra,  an edgeedge with one O(3)Ca3Ir2 square pyramid, edges with five equivalent O(2)Ca3Rh2 square pyramids, and edges with three equivalent O(1)Ca2IrRh tetrahedra. In the third O site, O(3) is bonded to three equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa3Ir2 square pyramids that share corners with two equivalent O(3)Ca3Ir2 square pyramids, corners with seven equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra,  an edgeedge with one O(2)Ca3Rh2 square pyramid, edges with five equivalent O(3)Ca3Ir2 square pyramids, and edges with three equivalent O(1)Ca2IrRh tetrahedra. is represented by the CIF card [CIF]
data_Ca2IrRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   5.149
_cell_length_c   7.318
_cell_angle_alpha   90.056
_cell_angle_beta   90.000
_cell_angle_gamma   72.205
_symmetry_Int_Tables_number   1
_cell_volume   112.935
_cell_formula_units_Z   1
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  0.751  0.498  0.243  1.0
  Ca  Ca1  1  0.249  0.502  0.757  1.0
  Ir  Ir2  1  0.000  0.000  0.500  1.0
  Rh  Rh3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.077  0.846  0.253  1.0
  O  O5  1  0.923  0.154  0.747  1.0
  O  O6  1  0.373  0.254  0.051  1.0
  O  O7  1  0.627  0.746  0.949  1.0
  O  O8  1  0.374  0.252  0.448  1.0
  O  O9  1  0.626  0.748  0.552  1.0
[/CIF]
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The material structure described by Ca2IrRhO6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form IrO6 octahedra that share corners with two equivalent Rh(1)O6 octahedra and edges with two equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form RhO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and edges with two equivalent Rh(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ir(1), and one Rh(1) atom to form distorted OCa2IrRh tetrahedra that share corners with four equivalent O(3)Ca3Ir2 square pyramids, corners with four equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra, edges with three equivalent O(3)Ca3Ir2 square pyramids, and edges with three equivalent O(2)Ca3Rh2 square pyramids. In the second O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa3Rh2 square pyramids that share corners with two equivalent O(2)Ca3Rh2 square pyramids, corners with seven equivalent O(3)Ca3Ir2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra,  an edgeedge with one O(3)Ca3Ir2 square pyramid, edges with five equivalent O(2)Ca3Rh2 square pyramids, and edges with three equivalent O(1)Ca2IrRh tetrahedra. In the third O site, O(3) is bonded to three equivalent Ca(1) and two equivalent Ir(1) atoms to form distorted OCa3Ir2 square pyramids that share corners with two equivalent O(3)Ca3Ir2 square pyramids, corners with seven equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2IrRh tetrahedra,  an edgeedge with one O(2)Ca3Rh2 square pyramid, edges with five equivalent O(3)Ca3Ir2 square pyramids, and edges with three equivalent O(1)Ca2IrRh tetrahedra. is represented by the CIF card [CIF]
data_Ca2IrRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   5.149
_cell_length_c   7.318
_cell_angle_alpha   90.056
_cell_angle_beta   90.000
_cell_angle_gamma   72.205
_symmetry_Int_Tables_number   1
_cell_volume   112.935
_cell_formula_units_Z   1
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  0.751  0.498  0.243  1.0
  Ca  Ca1  1  0.249  0.502  0.757  1.0
  Ir  Ir2  1  0.000  0.000  0.500  1.0
  Rh  Rh3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.077  0.846  0.253  1.0
  O  O5  1  0.923  0.154  0.747  1.0
  O  O6  1  0.373  0.254  0.051  1.0
  O  O7  1  0.627  0.746  0.949  1.0
  O  O8  1  0.374  0.252  0.448  1.0
  O  O9  1  0.626  0.748  0.552  1.0
[/CIF]
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