The material described by Ca3CoO6 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(6), two equivalent O(3), two equivalent O(5), and three equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(5), two equivalent O(4), two equivalent O(6), and three equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), three equivalent Ca(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(3), three equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. is represented by the CIF card [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   6.375
_cell_length_c   6.376
_cell_angle_alpha   87.680
_cell_angle_beta   88.181
_cell_angle_gamma   88.181
_symmetry_Int_Tables_number   1
_cell_volume   258.493
_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  0.104  0.752  0.398  1.0
  Ca  Ca1  1  0.750  0.396  0.104  1.0
  Ca  Ca2  1  0.604  0.898  0.251  1.0
  Ca  Ca3  1  0.896  0.248  0.602  1.0
  Ca  Ca4  1  0.250  0.604  0.896  1.0
  Ca  Ca5  1  0.396  0.102  0.748  1.0
  Co  Co6  1  1.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.777  0.575  0.430  1.0
  O  O9  1  0.723  0.070  0.925  1.0
  O  O10  1  0.577  0.432  0.776  1.0
  O  O11  1  0.567  0.226  0.428  1.0
  O  O12  1  0.933  0.072  0.274  1.0
  O  O13  1  0.423  0.568  0.224  1.0
  O  O14  1  0.433  0.774  0.572  1.0
  O  O15  1  0.923  0.724  0.068  1.0
  O  O16  1  0.077  0.276  0.932  1.0
  O  O17  1  0.277  0.930  0.075  1.0
  O  O18  1  0.067  0.928  0.726  1.0
  O  O19  1  0.223  0.425  0.570  1.0
[/CIF]
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The material described by Ca3CoO6 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(6), two equivalent O(3), two equivalent O(5), and three equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(5), two equivalent O(4), two equivalent O(6), and three equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), three equivalent Ca(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(3), three equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, edge, and face-sharing OCa4Co square pyramids. is represented by the CIF card [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   6.375
_cell_length_c   6.376
_cell_angle_alpha   87.680
_cell_angle_beta   88.181
_cell_angle_gamma   88.181
_symmetry_Int_Tables_number   1
_cell_volume   258.493
_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  0.104  0.752  0.398  1.0
  Ca  Ca1  1  0.750  0.396  0.104  1.0
  Ca  Ca2  1  0.604  0.898  0.251  1.0
  Ca  Ca3  1  0.896  0.248  0.602  1.0
  Ca  Ca4  1  0.250  0.604  0.896  1.0
  Ca  Ca5  1  0.396  0.102  0.748  1.0
  Co  Co6  1  1.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.777  0.575  0.430  1.0
  O  O9  1  0.723  0.070  0.925  1.0
  O  O10  1  0.577  0.432  0.776  1.0
  O  O11  1  0.567  0.226  0.428  1.0
  O  O12  1  0.933  0.072  0.274  1.0
  O  O13  1  0.423  0.568  0.224  1.0
  O  O14  1  0.433  0.774  0.572  1.0
  O  O15  1  0.923  0.724  0.068  1.0
  O  O16  1  0.077  0.276  0.932  1.0
  O  O17  1  0.277  0.930  0.075  1.0
  O  O18  1  0.067  0.928  0.726  1.0
  O  O19  1  0.223  0.425  0.570  1.0
[/CIF]
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