The compound described by CaCo2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four 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 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 distorted corner-sharing OCa2Co2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_CaCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.474
_cell_length_b   5.074
_cell_length_c   11.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.671
_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  0.623  0.000  1.0
  Ca  Ca1  1  0.000  0.377  0.500  1.0
  Co  Co2  1  0.000  0.092  0.847  1.0
  Co  Co3  1  0.500  0.908  0.653  1.0
  Co  Co4  1  0.500  0.908  0.347  1.0
  Co  Co5  1  0.000  0.092  0.153  1.0
  O  O6  1  0.500  0.048  0.500  1.0
  O  O7  1  0.000  0.952  0.000  1.0
  O  O8  1  0.500  0.916  0.820  1.0
  O  O9  1  0.000  0.084  0.680  1.0
  O  O10  1  0.500  0.916  0.180  1.0
  O  O11  1  0.000  0.084  0.320  1.0
  O  O12  1  0.000  0.416  0.121  1.0
  O  O13  1  0.500  0.584  0.379  1.0
  O  O14  1  0.500  0.584  0.621  1.0
  O  O15  1  0.000  0.416  0.879  1.0
[/CIF]
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The compound described by CaCo2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four 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 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 distorted corner-sharing OCa2Co2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_CaCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.474
_cell_length_b   5.074
_cell_length_c   11.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.671
_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  0.623  0.000  1.0
  Ca  Ca1  1  0.000  0.377  0.500  1.0
  Co  Co2  1  0.000  0.092  0.847  1.0
  Co  Co3  1  0.500  0.908  0.653  1.0
  Co  Co4  1  0.500  0.908  0.347  1.0
  Co  Co5  1  0.000  0.092  0.153  1.0
  O  O6  1  0.500  0.048  0.500  1.0
  O  O7  1  0.000  0.952  0.000  1.0
  O  O8  1  0.500  0.916  0.820  1.0
  O  O9  1  0.000  0.084  0.680  1.0
  O  O10  1  0.500  0.916  0.180  1.0
  O  O11  1  0.000  0.084  0.320  1.0
  O  O12  1  0.000  0.416  0.121  1.0
  O  O13  1  0.500  0.584  0.379  1.0
  O  O14  1  0.500  0.584  0.621  1.0
  O  O15  1  0.000  0.416  0.879  1.0
[/CIF]
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