The crystal structure described by Ca2FeIrO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(6), two equivalent O(5), and three equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(6), and three equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Fe(2), and one Ir(1) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Fe(1), and one Ir(1) atom. In the third O site, O(1) is bonded to one Ca(1), one Ca(2), one Fe(1), and one Ir(1) atom to form distorted corner-sharing OCa2FeIr tetrahedra. In the fourth O site, O(2) is bonded to one Ca(1), one Ca(2), one Fe(2), and one Ir(1) atom to form distorted corner-sharing OCa2FeIr tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(2), and one Ir(1) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ca(2), one Fe(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2FeIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.586
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.053
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   234.902
_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  0.013  0.055  0.751  1.0
  Ca  Ca1  1  0.487  0.555  0.749  1.0
  Ca  Ca2  1  0.513  0.445  0.251  1.0
  Ca  Ca3  1  0.987  0.945  0.249  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Ir  Ir6  1  1.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.091  0.526  0.252  1.0
  O  O9  1  0.409  0.026  0.248  1.0
  O  O10  1  0.591  0.974  0.752  1.0
  O  O11  1  0.909  0.474  0.748  1.0
  O  O12  1  0.204  0.799  0.953  1.0
  O  O13  1  0.296  0.299  0.547  1.0
  O  O14  1  0.704  0.701  0.453  1.0
  O  O15  1  0.796  0.201  0.047  1.0
  O  O16  1  0.197  0.793  0.548  1.0
  O  O17  1  0.303  0.293  0.952  1.0
  O  O18  1  0.697  0.707  0.048  1.0
  O  O19  1  0.803  0.207  0.452  1.0
[/CIF]
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The crystal structure described by Ca2FeIrO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(6), two equivalent O(5), and three equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(6), and three equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Fe(2), and one Ir(1) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Fe(1), and one Ir(1) atom. In the third O site, O(1) is bonded to one Ca(1), one Ca(2), one Fe(1), and one Ir(1) atom to form distorted corner-sharing OCa2FeIr tetrahedra. In the fourth O site, O(2) is bonded to one Ca(1), one Ca(2), one Fe(2), and one Ir(1) atom to form distorted corner-sharing OCa2FeIr tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(2), and one Ir(1) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ca(2), one Fe(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2FeIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.586
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.053
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   234.902
_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  0.013  0.055  0.751  1.0
  Ca  Ca1  1  0.487  0.555  0.749  1.0
  Ca  Ca2  1  0.513  0.445  0.251  1.0
  Ca  Ca3  1  0.987  0.945  0.249  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Ir  Ir6  1  1.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.091  0.526  0.252  1.0
  O  O9  1  0.409  0.026  0.248  1.0
  O  O10  1  0.591  0.974  0.752  1.0
  O  O11  1  0.909  0.474  0.748  1.0
  O  O12  1  0.204  0.799  0.953  1.0
  O  O13  1  0.296  0.299  0.547  1.0
  O  O14  1  0.704  0.701  0.453  1.0
  O  O15  1  0.796  0.201  0.047  1.0
  O  O16  1  0.197  0.793  0.548  1.0
  O  O17  1  0.303  0.293  0.952  1.0
  O  O18  1  0.697  0.707  0.048  1.0
  O  O19  1  0.803  0.207  0.452  1.0
[/CIF]
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