The crystal structure described by Ca3CoMnO6 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Ca3MnCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.403
_cell_length_b   6.411
_cell_length_c   6.399
_cell_angle_alpha   91.990
_cell_angle_beta   91.945
_cell_angle_gamma   92.009
_symmetry_Int_Tables_number   1
_cell_volume   262.194
_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  0.888  0.249  0.612  1.0
  Ca  Ca1  1  0.610  0.889  0.249  1.0
  Ca  Ca2  1  0.252  0.611  0.889  1.0
  Ca  Ca3  1  0.112  0.750  0.388  1.0
  Ca  Ca4  1  0.390  0.111  0.752  1.0
  Ca  Ca5  1  0.748  0.389  0.111  1.0
  Mn  Mn6  1  0.499  0.501  0.500  1.0
  Mn  Mn7  1  0.000  0.001  0.999  1.0
  Co  Co8  1  0.754  0.747  0.749  1.0
  Co  Co9  1  0.247  0.249  0.254  1.0
  O  O10  1  0.956  0.084  0.287  1.0
  O  O11  1  0.287  0.953  0.082  1.0
  O  O12  1  0.085  0.287  0.955  1.0
  O  O13  1  0.787  0.585  0.456  1.0
  O  O14  1  0.454  0.787  0.584  1.0
  O  O15  1  0.582  0.454  0.787  1.0
  O  O16  1  0.545  0.214  0.415  1.0
  O  O17  1  0.418  0.547  0.213  1.0
  O  O18  1  0.212  0.417  0.544  1.0
  O  O19  1  0.915  0.713  0.044  1.0
  O  O20  1  0.045  0.918  0.712  1.0
  O  O21  1  0.714  0.046  0.917  1.0
[/CIF]
.
The crystal structure described by Ca3CoMnO6 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Ca3MnCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.403
_cell_length_b   6.411
_cell_length_c   6.399
_cell_angle_alpha   91.990
_cell_angle_beta   91.945
_cell_angle_gamma   92.009
_symmetry_Int_Tables_number   1
_cell_volume   262.194
_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  0.888  0.249  0.612  1.0
  Ca  Ca1  1  0.610  0.889  0.249  1.0
  Ca  Ca2  1  0.252  0.611  0.889  1.0
  Ca  Ca3  1  0.112  0.750  0.388  1.0
  Ca  Ca4  1  0.390  0.111  0.752  1.0
  Ca  Ca5  1  0.748  0.389  0.111  1.0
  Mn  Mn6  1  0.499  0.501  0.500  1.0
  Mn  Mn7  1  0.000  0.001  0.999  1.0
  Co  Co8  1  0.754  0.747  0.749  1.0
  Co  Co9  1  0.247  0.249  0.254  1.0
  O  O10  1  0.956  0.084  0.287  1.0
  O  O11  1  0.287  0.953  0.082  1.0
  O  O12  1  0.085  0.287  0.955  1.0
  O  O13  1  0.787  0.585  0.456  1.0
  O  O14  1  0.454  0.787  0.584  1.0
  O  O15  1  0.582  0.454  0.787  1.0
  O  O16  1  0.545  0.214  0.415  1.0
  O  O17  1  0.418  0.547  0.213  1.0
  O  O18  1  0.212  0.417  0.544  1.0
  O  O19  1  0.915  0.713  0.044  1.0
  O  O20  1  0.045  0.918  0.712  1.0
  O  O21  1  0.714  0.046  0.917  1.0
[/CIF]
.