The compound described by Ca2MnIrO6 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. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Mn(1), and one Ir(1) atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(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 Mn(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2MnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.666
_cell_length_c   7.748
_cell_angle_alpha   90.000
_cell_angle_beta   89.801
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.423
_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  0.015  0.940  0.250  1.0
  Ca  Ca1  1  0.485  0.440  0.250  1.0
  Ca  Ca2  1  0.515  0.560  0.750  1.0
  Ca  Ca3  1  0.985  0.060  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.100  0.466  0.743  1.0
  O  O9  1  0.207  0.192  0.051  1.0
  O  O10  1  0.187  0.209  0.447  1.0
  O  O11  1  0.313  0.709  0.053  1.0
  O  O12  1  0.293  0.692  0.449  1.0
  O  O13  1  0.400  0.966  0.757  1.0
  O  O14  1  0.600  0.034  0.243  1.0
  O  O15  1  0.707  0.308  0.551  1.0
  O  O16  1  0.687  0.291  0.947  1.0
  O  O17  1  0.793  0.808  0.949  1.0
  O  O18  1  0.813  0.791  0.553  1.0
  O  O19  1  0.900  0.534  0.257  1.0
[/CIF]
.
The compound described by Ca2MnIrO6 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. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Mn(1), and one Ir(1) atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(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 Mn(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2MnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.666
_cell_length_c   7.748
_cell_angle_alpha   90.000
_cell_angle_beta   89.801
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.423
_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  0.015  0.940  0.250  1.0
  Ca  Ca1  1  0.485  0.440  0.250  1.0
  Ca  Ca2  1  0.515  0.560  0.750  1.0
  Ca  Ca3  1  0.985  0.060  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.100  0.466  0.743  1.0
  O  O9  1  0.207  0.192  0.051  1.0
  O  O10  1  0.187  0.209  0.447  1.0
  O  O11  1  0.313  0.709  0.053  1.0
  O  O12  1  0.293  0.692  0.449  1.0
  O  O13  1  0.400  0.966  0.757  1.0
  O  O14  1  0.600  0.034  0.243  1.0
  O  O15  1  0.707  0.308  0.551  1.0
  O  O16  1  0.687  0.291  0.947  1.0
  O  O17  1  0.793  0.808  0.949  1.0
  O  O18  1  0.813  0.791  0.553  1.0
  O  O19  1  0.900  0.534  0.257  1.0
[/CIF]
.