The structure described by Ca3Co2O6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent O(1) atoms to form face-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form distorted face-sharing CoO6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Co(1), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.269
_cell_length_b   6.269
_cell_length_c   6.269
_cell_angle_alpha   92.319
_cell_angle_beta   92.319
_cell_angle_gamma   92.319
_symmetry_Int_Tables_number   1
_cell_volume   245.698
_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  0.881  0.619  0.250  1.0
  Ca  Ca1  1  0.619  0.250  0.881  1.0
  Ca  Ca2  1  0.250  0.881  0.619  1.0
  Ca  Ca3  1  0.119  0.381  0.750  1.0
  Ca  Ca4  1  0.750  0.119  0.381  1.0
  Ca  Ca5  1  0.381  0.750  0.119  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  Co  Co8  1  0.250  0.250  0.250  1.0
  Co  Co9  1  0.750  0.750  0.750  1.0
  O  O10  1  0.593  0.789  0.462  1.0
  O  O11  1  0.462  0.593  0.789  1.0
  O  O12  1  0.789  0.462  0.593  1.0
  O  O13  1  0.907  0.038  0.711  1.0
  O  O14  1  0.711  0.907  0.038  1.0
  O  O15  1  0.038  0.711  0.907  1.0
  O  O16  1  0.407  0.211  0.538  1.0
  O  O17  1  0.538  0.407  0.211  1.0
  O  O18  1  0.211  0.538  0.407  1.0
  O  O19  1  0.093  0.962  0.289  1.0
  O  O20  1  0.962  0.289  0.093  1.0
  O  O21  1  0.289  0.093  0.962  1.0
[/CIF]
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The structure described by Ca3Co2O6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent O(1) atoms to form face-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form distorted face-sharing CoO6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Co(1), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.269
_cell_length_b   6.269
_cell_length_c   6.269
_cell_angle_alpha   92.319
_cell_angle_beta   92.319
_cell_angle_gamma   92.319
_symmetry_Int_Tables_number   1
_cell_volume   245.698
_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  0.881  0.619  0.250  1.0
  Ca  Ca1  1  0.619  0.250  0.881  1.0
  Ca  Ca2  1  0.250  0.881  0.619  1.0
  Ca  Ca3  1  0.119  0.381  0.750  1.0
  Ca  Ca4  1  0.750  0.119  0.381  1.0
  Ca  Ca5  1  0.381  0.750  0.119  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  Co  Co8  1  0.250  0.250  0.250  1.0
  Co  Co9  1  0.750  0.750  0.750  1.0
  O  O10  1  0.593  0.789  0.462  1.0
  O  O11  1  0.462  0.593  0.789  1.0
  O  O12  1  0.789  0.462  0.593  1.0
  O  O13  1  0.907  0.038  0.711  1.0
  O  O14  1  0.711  0.907  0.038  1.0
  O  O15  1  0.038  0.711  0.907  1.0
  O  O16  1  0.407  0.211  0.538  1.0
  O  O17  1  0.538  0.407  0.211  1.0
  O  O18  1  0.211  0.538  0.407  1.0
  O  O19  1  0.093  0.962  0.289  1.0
  O  O20  1  0.962  0.289  0.093  1.0
  O  O21  1  0.289  0.093  0.962  1.0
[/CIF]
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