The compound described by CaMnIrO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Mn(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 MnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_CaMnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.228
_cell_length_c   9.126
_cell_angle_alpha   55.155
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.841
_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  0.691  0.766  0.748  1.0
  Ca  Ca1  1  0.309  0.766  0.248  1.0
  Mn  Mn2  1  0.756  0.002  0.001  1.0
  Mn  Mn3  1  0.244  0.002  0.501  1.0
  Ir  Ir4  1  0.758  0.501  0.500  1.0
  Ir  Ir5  1  0.242  0.501  0.000  1.0
  O  O6  1  0.741  0.662  0.249  1.0
  O  O7  1  0.456  0.839  0.958  1.0
  O  O8  1  0.456  0.255  0.541  1.0
  O  O9  1  0.950  0.749  0.953  1.0
  O  O10  1  0.957  0.153  0.547  1.0
  O  O11  1  0.230  0.337  0.251  1.0
  O  O12  1  0.259  0.662  0.749  1.0
  O  O13  1  0.544  0.839  0.458  1.0
  O  O14  1  0.544  0.255  0.041  1.0
  O  O15  1  0.043  0.153  0.047  1.0
  O  O16  1  0.050  0.749  0.453  1.0
  O  O17  1  0.770  0.337  0.751  1.0
[/CIF]
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The compound described by CaMnIrO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Mn(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 MnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_CaMnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.228
_cell_length_c   9.126
_cell_angle_alpha   55.155
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.841
_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  0.691  0.766  0.748  1.0
  Ca  Ca1  1  0.309  0.766  0.248  1.0
  Mn  Mn2  1  0.756  0.002  0.001  1.0
  Mn  Mn3  1  0.244  0.002  0.501  1.0
  Ir  Ir4  1  0.758  0.501  0.500  1.0
  Ir  Ir5  1  0.242  0.501  0.000  1.0
  O  O6  1  0.741  0.662  0.249  1.0
  O  O7  1  0.456  0.839  0.958  1.0
  O  O8  1  0.456  0.255  0.541  1.0
  O  O9  1  0.950  0.749  0.953  1.0
  O  O10  1  0.957  0.153  0.547  1.0
  O  O11  1  0.230  0.337  0.251  1.0
  O  O12  1  0.259  0.662  0.749  1.0
  O  O13  1  0.544  0.839  0.458  1.0
  O  O14  1  0.544  0.255  0.041  1.0
  O  O15  1  0.043  0.153  0.047  1.0
  O  O16  1  0.050  0.749  0.453  1.0
  O  O17  1  0.770  0.337  0.751  1.0
[/CIF]
.