The crystal structure described by Ca2CrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Cr(1), and one Ir(1) atom to form distorted corner-sharing OCa2CrIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.386
_cell_length_c   9.412
_cell_angle_alpha   55.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.092
_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  0.946  0.236  0.751  1.0
  Ca  Ca1  1  0.446  0.764  0.749  1.0
  Ca  Ca2  1  0.554  0.236  0.251  1.0
  Ca  Ca3  1  0.054  0.764  0.249  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.473  0.656  0.251  1.0
  O  O9  1  0.201  0.846  0.952  1.0
  O  O10  1  0.204  0.256  0.547  1.0
  O  O11  1  0.704  0.744  0.953  1.0
  O  O12  1  0.701  0.154  0.548  1.0
  O  O13  1  0.973  0.344  0.249  1.0
  O  O14  1  0.027  0.656  0.751  1.0
  O  O15  1  0.299  0.846  0.452  1.0
  O  O16  1  0.296  0.256  0.047  1.0
  O  O17  1  0.799  0.154  0.048  1.0
  O  O18  1  0.796  0.744  0.453  1.0
  O  O19  1  0.527  0.344  0.749  1.0
[/CIF]
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The crystal structure described by Ca2CrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Cr(1), and one Ir(1) atom to form distorted corner-sharing OCa2CrIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.386
_cell_length_c   9.412
_cell_angle_alpha   55.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.092
_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  0.946  0.236  0.751  1.0
  Ca  Ca1  1  0.446  0.764  0.749  1.0
  Ca  Ca2  1  0.554  0.236  0.251  1.0
  Ca  Ca3  1  0.054  0.764  0.249  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.473  0.656  0.251  1.0
  O  O9  1  0.201  0.846  0.952  1.0
  O  O10  1  0.204  0.256  0.547  1.0
  O  O11  1  0.704  0.744  0.953  1.0
  O  O12  1  0.701  0.154  0.548  1.0
  O  O13  1  0.973  0.344  0.249  1.0
  O  O14  1  0.027  0.656  0.751  1.0
  O  O15  1  0.299  0.846  0.452  1.0
  O  O16  1  0.296  0.256  0.047  1.0
  O  O17  1  0.799  0.154  0.048  1.0
  O  O18  1  0.796  0.744  0.453  1.0
  O  O19  1  0.527  0.344  0.749  1.0
[/CIF]
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