The material described by CaCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Co(1) is bonded to six equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   127.195
_cell_angle_beta   127.195
_cell_angle_gamma   77.933
_symmetry_Int_Tables_number   1
_cell_volume   171.317
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.875  0.125  0.250  1.0
  Co  Co3  1  0.375  0.125  0.250  1.0
  Co  Co4  1  0.875  0.625  0.750  1.0
  Co  Co5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.678  0.891  0.788  1.0
  O  O7  1  0.109  0.897  0.788  1.0
  O  O8  1  0.109  0.322  0.212  1.0
  O  O9  1  0.072  0.359  0.712  1.0
  O  O10  1  0.647  0.359  0.288  1.0
  O  O11  1  0.641  0.353  0.712  1.0
  O  O12  1  0.103  0.891  0.212  1.0
  O  O13  1  0.641  0.928  0.288  1.0
[/CIF]
.
The material described by CaCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Co(1) is bonded to six equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   127.195
_cell_angle_beta   127.195
_cell_angle_gamma   77.933
_symmetry_Int_Tables_number   1
_cell_volume   171.317
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.875  0.125  0.250  1.0
  Co  Co3  1  0.375  0.125  0.250  1.0
  Co  Co4  1  0.875  0.625  0.750  1.0
  Co  Co5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.678  0.891  0.788  1.0
  O  O7  1  0.109  0.897  0.788  1.0
  O  O8  1  0.109  0.322  0.212  1.0
  O  O9  1  0.072  0.359  0.712  1.0
  O  O10  1  0.647  0.359  0.288  1.0
  O  O11  1  0.641  0.353  0.712  1.0
  O  O12  1  0.103  0.891  0.212  1.0
  O  O13  1  0.641  0.928  0.288  1.0
[/CIF]
.