The material described by CaCo2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CoO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Co(1) atoms to form OCa2Co2 tetrahedra that share corners with two equivalent O(1)Ca2Co2 tetrahedra, corners with two equivalent O(2)CaCo3 trigonal pyramids, and edges with four equivalent O(2)CaCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1) and three equivalent Co(1) atoms to form distorted OCaCo3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Co2 tetrahedra, corners with three equivalent O(2)CaCo3 trigonal pyramids, edges with two equivalent O(1)Ca2Co2 tetrahedra, and edges with two equivalent O(2)CaCo3 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   5.859
_cell_length_c   11.190
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.525
_symmetry_Int_Tables_number   1
_cell_volume   231.418
_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  0.901  0.803  0.750  1.0
  Ca  Ca1  1  0.099  0.197  0.250  1.0
  Co  Co2  1  0.210  0.419  0.595  1.0
  Co  Co3  1  0.790  0.581  0.405  1.0
  Co  Co4  1  0.790  0.581  0.095  1.0
  Co  Co5  1  0.210  0.419  0.905  1.0
  O  O6  1  0.721  0.442  0.250  1.0
  O  O7  1  0.279  0.558  0.750  1.0
  O  O8  1  0.222  0.445  0.071  1.0
  O  O9  1  0.778  0.555  0.929  1.0
  O  O10  1  0.778  0.555  0.571  1.0
  O  O11  1  0.222  0.445  0.429  1.0
  O  O12  1  0.062  0.124  0.620  1.0
  O  O13  1  0.938  0.876  0.380  1.0
  O  O14  1  0.062  0.124  0.880  1.0
  O  O15  1  0.938  0.876  0.120  1.0
[/CIF]
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The material described by CaCo2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CoO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Co(1) atoms to form OCa2Co2 tetrahedra that share corners with two equivalent O(1)Ca2Co2 tetrahedra, corners with two equivalent O(2)CaCo3 trigonal pyramids, and edges with four equivalent O(2)CaCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1) and three equivalent Co(1) atoms to form distorted OCaCo3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Co2 tetrahedra, corners with three equivalent O(2)CaCo3 trigonal pyramids, edges with two equivalent O(1)Ca2Co2 tetrahedra, and edges with two equivalent O(2)CaCo3 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   5.859
_cell_length_c   11.190
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.525
_symmetry_Int_Tables_number   1
_cell_volume   231.418
_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  0.901  0.803  0.750  1.0
  Ca  Ca1  1  0.099  0.197  0.250  1.0
  Co  Co2  1  0.210  0.419  0.595  1.0
  Co  Co3  1  0.790  0.581  0.405  1.0
  Co  Co4  1  0.790  0.581  0.095  1.0
  Co  Co5  1  0.210  0.419  0.905  1.0
  O  O6  1  0.721  0.442  0.250  1.0
  O  O7  1  0.279  0.558  0.750  1.0
  O  O8  1  0.222  0.445  0.071  1.0
  O  O9  1  0.778  0.555  0.929  1.0
  O  O10  1  0.778  0.555  0.571  1.0
  O  O11  1  0.222  0.445  0.429  1.0
  O  O12  1  0.062  0.124  0.620  1.0
  O  O13  1  0.938  0.876  0.380  1.0
  O  O14  1  0.062  0.124  0.880  1.0
  O  O15  1  0.938  0.876  0.120  1.0
[/CIF]
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