The material structure described by CaCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Co(1), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.187
_cell_length_b   6.187
_cell_length_c   6.187
_cell_angle_alpha   120.434
_cell_angle_beta   119.571
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   167.459
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.136  0.886  0.250  1.0
  Co  Co3  1  0.864  0.114  0.750  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.726  0.210  0.984  1.0
  O  O7  1  0.728  0.239  0.489  1.0
  O  O8  1  0.726  0.742  0.516  1.0
  O  O9  1  0.251  0.239  0.011  1.0
  O  O10  1  0.749  0.761  0.989  1.0
  O  O11  1  0.272  0.761  0.511  1.0
  O  O12  1  0.274  0.258  0.484  1.0
  O  O13  1  0.274  0.790  0.016  1.0
[/CIF]
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The material structure described by CaCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Co(1), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.187
_cell_length_b   6.187
_cell_length_c   6.187
_cell_angle_alpha   120.434
_cell_angle_beta   119.571
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   167.459
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.136  0.886  0.250  1.0
  Co  Co3  1  0.864  0.114  0.750  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.726  0.210  0.984  1.0
  O  O7  1  0.728  0.239  0.489  1.0
  O  O8  1  0.726  0.742  0.516  1.0
  O  O9  1  0.251  0.239  0.011  1.0
  O  O10  1  0.749  0.761  0.989  1.0
  O  O11  1  0.272  0.761  0.511  1.0
  O  O12  1  0.274  0.258  0.484  1.0
  O  O13  1  0.274  0.790  0.016  1.0
[/CIF]
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