The material described by CaCo2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), 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 to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.904
_cell_length_b   8.775
_cell_length_c   10.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.404
_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  0.750  0.761  0.664  1.0
  Ca  Ca1  1  0.250  0.239  0.336  1.0
  Ca  Ca2  1  0.750  0.261  0.836  1.0
  Ca  Ca3  1  0.250  0.739  0.164  1.0
  Co  Co4  1  0.750  0.943  0.888  1.0
  Co  Co5  1  0.250  0.057  0.112  1.0
  Co  Co6  1  0.750  0.443  0.612  1.0
  Co  Co7  1  0.250  0.557  0.388  1.0
  Co  Co8  1  0.750  0.916  0.402  1.0
  Co  Co9  1  0.250  0.084  0.598  1.0
  Co  Co10  1  0.750  0.416  0.098  1.0
  Co  Co11  1  0.250  0.584  0.902  1.0
  O  O12  1  0.750  0.698  0.345  1.0
  O  O13  1  0.250  0.302  0.655  1.0
  O  O14  1  0.750  0.198  0.155  1.0
  O  O15  1  0.250  0.802  0.845  1.0
  O  O16  1  0.750  0.614  0.023  1.0
  O  O17  1  0.250  0.386  0.977  1.0
  O  O18  1  0.750  0.114  0.477  1.0
  O  O19  1  0.250  0.886  0.523  1.0
  O  O20  1  0.750  0.532  0.788  1.0
  O  O21  1  0.250  0.468  0.212  1.0
  O  O22  1  0.750  0.032  0.712  1.0
  O  O23  1  0.250  0.968  0.288  1.0
  O  O24  1  0.750  0.920  0.072  1.0
  O  O25  1  0.250  0.080  0.928  1.0
  O  O26  1  0.750  0.420  0.428  1.0
  O  O27  1  0.250  0.580  0.572  1.0
[/CIF]
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The material described by CaCo2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), 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 to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.904
_cell_length_b   8.775
_cell_length_c   10.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.404
_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  0.750  0.761  0.664  1.0
  Ca  Ca1  1  0.250  0.239  0.336  1.0
  Ca  Ca2  1  0.750  0.261  0.836  1.0
  Ca  Ca3  1  0.250  0.739  0.164  1.0
  Co  Co4  1  0.750  0.943  0.888  1.0
  Co  Co5  1  0.250  0.057  0.112  1.0
  Co  Co6  1  0.750  0.443  0.612  1.0
  Co  Co7  1  0.250  0.557  0.388  1.0
  Co  Co8  1  0.750  0.916  0.402  1.0
  Co  Co9  1  0.250  0.084  0.598  1.0
  Co  Co10  1  0.750  0.416  0.098  1.0
  Co  Co11  1  0.250  0.584  0.902  1.0
  O  O12  1  0.750  0.698  0.345  1.0
  O  O13  1  0.250  0.302  0.655  1.0
  O  O14  1  0.750  0.198  0.155  1.0
  O  O15  1  0.250  0.802  0.845  1.0
  O  O16  1  0.750  0.614  0.023  1.0
  O  O17  1  0.250  0.386  0.977  1.0
  O  O18  1  0.750  0.114  0.477  1.0
  O  O19  1  0.250  0.886  0.523  1.0
  O  O20  1  0.750  0.532  0.788  1.0
  O  O21  1  0.250  0.468  0.212  1.0
  O  O22  1  0.750  0.032  0.712  1.0
  O  O23  1  0.250  0.968  0.288  1.0
  O  O24  1  0.750  0.920  0.072  1.0
  O  O25  1  0.250  0.080  0.928  1.0
  O  O26  1  0.750  0.420  0.428  1.0
  O  O27  1  0.250  0.580  0.572  1.0
[/CIF]
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