The compound described by Ca3CuMnO6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the second O site, O(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 22-67°. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Mn(1) atom. In the fifth O site, O(4) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-67°. In the sixth O site, O(5) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-63°. is represented by the CIF card [CIF]
data_Ca3MnCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.232
_cell_length_b   6.424
_cell_length_c   10.769
_cell_angle_alpha   56.436
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.158
_cell_formula_units_Z   4
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  0.930  0.727  0.171  1.0
  Ca  Ca1  1  0.070  0.273  0.829  1.0
  Ca  Ca2  1  0.433  0.208  0.682  1.0
  Ca  Ca3  1  0.567  0.792  0.318  1.0
  Ca  Ca4  1  0.885  0.753  0.503  1.0
  Ca  Ca5  1  0.115  0.247  0.497  1.0
  Ca  Ca6  1  0.933  0.792  0.818  1.0
  Ca  Ca7  1  0.067  0.208  0.182  1.0
  Ca  Ca8  1  0.615  0.753  0.003  1.0
  Ca  Ca9  1  0.385  0.247  0.997  1.0
  Ca  Ca10  1  0.430  0.273  0.329  1.0
  Ca  Ca11  1  0.570  0.727  0.671  1.0
  Mn  Mn12  1  0.752  0.235  0.753  1.0
  Mn  Mn13  1  0.248  0.765  0.247  1.0
  Mn  Mn14  1  0.748  0.235  0.253  1.0
  Mn  Mn15  1  0.252  0.765  0.747  1.0
  Cu  Cu16  1  0.776  0.336  0.470  1.0
  Cu  Cu17  1  0.224  0.664  0.530  1.0
  Cu  Cu18  1  0.724  0.336  0.970  1.0
  Cu  Cu19  1  0.276  0.664  0.030  1.0
  O  O20  1  0.680  0.512  0.269  1.0
  O  O21  1  0.320  0.488  0.731  1.0
  O  O22  1  0.180  0.488  0.231  1.0
  O  O23  1  0.820  0.512  0.769  1.0
  O  O24  1  0.860  0.006  0.929  1.0
  O  O25  1  0.140  0.994  0.071  1.0
  O  O26  1  0.821  0.963  0.249  1.0
  O  O27  1  0.179  0.037  0.751  1.0
  O  O28  1  0.586  0.280  0.127  1.0
  O  O29  1  0.414  0.720  0.873  1.0
  O  O30  1  0.411  0.778  0.128  1.0
  O  O31  1  0.589  0.222  0.872  1.0
  O  O32  1  0.347  0.527  0.436  1.0
  O  O33  1  0.653  0.473  0.564  1.0
  O  O34  1  0.847  0.473  0.064  1.0
  O  O35  1  0.153  0.527  0.936  1.0
  O  O36  1  0.640  0.006  0.429  1.0
  O  O37  1  0.360  0.994  0.571  1.0
  O  O38  1  0.679  0.963  0.749  1.0
  O  O39  1  0.321  0.037  0.251  1.0
  O  O40  1  0.911  0.222  0.372  1.0
  O  O41  1  0.089  0.778  0.628  1.0
  O  O42  1  0.914  0.280  0.627  1.0
  O  O43  1  0.086  0.720  0.373  1.0
[/CIF]
.
The compound described by Ca3CuMnO6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the second O site, O(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 22-67°. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Mn(1) atom. In the fifth O site, O(4) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-67°. In the sixth O site, O(5) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Mn(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles range from 5-63°. is represented by the CIF card [CIF]
data_Ca3MnCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.232
_cell_length_b   6.424
_cell_length_c   10.769
_cell_angle_alpha   56.436
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.158
_cell_formula_units_Z   4
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  0.930  0.727  0.171  1.0
  Ca  Ca1  1  0.070  0.273  0.829  1.0
  Ca  Ca2  1  0.433  0.208  0.682  1.0
  Ca  Ca3  1  0.567  0.792  0.318  1.0
  Ca  Ca4  1  0.885  0.753  0.503  1.0
  Ca  Ca5  1  0.115  0.247  0.497  1.0
  Ca  Ca6  1  0.933  0.792  0.818  1.0
  Ca  Ca7  1  0.067  0.208  0.182  1.0
  Ca  Ca8  1  0.615  0.753  0.003  1.0
  Ca  Ca9  1  0.385  0.247  0.997  1.0
  Ca  Ca10  1  0.430  0.273  0.329  1.0
  Ca  Ca11  1  0.570  0.727  0.671  1.0
  Mn  Mn12  1  0.752  0.235  0.753  1.0
  Mn  Mn13  1  0.248  0.765  0.247  1.0
  Mn  Mn14  1  0.748  0.235  0.253  1.0
  Mn  Mn15  1  0.252  0.765  0.747  1.0
  Cu  Cu16  1  0.776  0.336  0.470  1.0
  Cu  Cu17  1  0.224  0.664  0.530  1.0
  Cu  Cu18  1  0.724  0.336  0.970  1.0
  Cu  Cu19  1  0.276  0.664  0.030  1.0
  O  O20  1  0.680  0.512  0.269  1.0
  O  O21  1  0.320  0.488  0.731  1.0
  O  O22  1  0.180  0.488  0.231  1.0
  O  O23  1  0.820  0.512  0.769  1.0
  O  O24  1  0.860  0.006  0.929  1.0
  O  O25  1  0.140  0.994  0.071  1.0
  O  O26  1  0.821  0.963  0.249  1.0
  O  O27  1  0.179  0.037  0.751  1.0
  O  O28  1  0.586  0.280  0.127  1.0
  O  O29  1  0.414  0.720  0.873  1.0
  O  O30  1  0.411  0.778  0.128  1.0
  O  O31  1  0.589  0.222  0.872  1.0
  O  O32  1  0.347  0.527  0.436  1.0
  O  O33  1  0.653  0.473  0.564  1.0
  O  O34  1  0.847  0.473  0.064  1.0
  O  O35  1  0.153  0.527  0.936  1.0
  O  O36  1  0.640  0.006  0.429  1.0
  O  O37  1  0.360  0.994  0.571  1.0
  O  O38  1  0.679  0.963  0.749  1.0
  O  O39  1  0.321  0.037  0.251  1.0
  O  O40  1  0.911  0.222  0.372  1.0
  O  O41  1  0.089  0.778  0.628  1.0
  O  O42  1  0.914  0.280  0.627  1.0
  O  O43  1  0.086  0.720  0.373  1.0
[/CIF]
.