The material structure described by Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. 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 two equivalent Co(2)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Co(1) atoms to form distorted OCa2Co2 tetrahedra that share corners with eight equivalent O(3)Ca4Co2 octahedra and corners with two equivalent O(2)Ca2Co2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-77°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Co(2) atoms to form distorted OCa4Co2 octahedra that share corners with two equivalent O(3)Ca4Co2 octahedra, corners with four equivalent O(2)Ca2Co2 tetrahedra, edges with two equivalent O(3)Ca4Co2 octahedra, and faces with four equivalent O(3)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Ca2Co2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.565
_cell_length_b   8.565
_cell_length_c   8.565
_cell_angle_alpha   143.983
_cell_angle_beta   142.259
_cell_angle_gamma   53.157
_symmetry_Int_Tables_number   1
_cell_volume   224.728
_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  0.588  0.069  0.436  1.0
  Ca  Ca1  1  0.412  0.848  0.481  1.0
  Ca  Ca2  1  0.133  0.569  0.481  1.0
  Ca  Ca3  1  0.867  0.348  0.436  1.0
  Co  Co4  1  0.191  0.240  0.932  1.0
  Co  Co5  1  0.809  0.740  0.049  1.0
  Co  Co6  1  0.000  0.949  0.949  1.0
  Co  Co7  1  0.500  0.449  0.949  1.0
  O  O8  1  0.575  0.568  0.858  1.0
  O  O9  1  0.425  0.284  0.993  1.0
  O  O10  1  0.209  0.068  0.993  1.0
  O  O11  1  0.791  0.784  0.858  1.0
  O  O12  1  0.866  0.106  0.472  1.0
  O  O13  1  0.134  0.606  0.240  1.0
  O  O14  1  0.761  0.715  0.449  1.0
  O  O15  1  0.239  0.688  0.954  1.0
  O  O16  1  0.766  0.215  0.954  1.0
  O  O17  1  0.234  0.188  0.449  1.0
[/CIF]
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The material structure described by Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. 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 two equivalent Co(2)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Co(1) atoms to form distorted OCa2Co2 tetrahedra that share corners with eight equivalent O(3)Ca4Co2 octahedra and corners with two equivalent O(2)Ca2Co2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-77°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Co(2) atoms to form distorted OCa4Co2 octahedra that share corners with two equivalent O(3)Ca4Co2 octahedra, corners with four equivalent O(2)Ca2Co2 tetrahedra, edges with two equivalent O(3)Ca4Co2 octahedra, and faces with four equivalent O(3)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Ca2Co2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.565
_cell_length_b   8.565
_cell_length_c   8.565
_cell_angle_alpha   143.983
_cell_angle_beta   142.259
_cell_angle_gamma   53.157
_symmetry_Int_Tables_number   1
_cell_volume   224.728
_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  0.588  0.069  0.436  1.0
  Ca  Ca1  1  0.412  0.848  0.481  1.0
  Ca  Ca2  1  0.133  0.569  0.481  1.0
  Ca  Ca3  1  0.867  0.348  0.436  1.0
  Co  Co4  1  0.191  0.240  0.932  1.0
  Co  Co5  1  0.809  0.740  0.049  1.0
  Co  Co6  1  0.000  0.949  0.949  1.0
  Co  Co7  1  0.500  0.449  0.949  1.0
  O  O8  1  0.575  0.568  0.858  1.0
  O  O9  1  0.425  0.284  0.993  1.0
  O  O10  1  0.209  0.068  0.993  1.0
  O  O11  1  0.791  0.784  0.858  1.0
  O  O12  1  0.866  0.106  0.472  1.0
  O  O13  1  0.134  0.606  0.240  1.0
  O  O14  1  0.761  0.715  0.449  1.0
  O  O15  1  0.239  0.688  0.954  1.0
  O  O16  1  0.766  0.215  0.954  1.0
  O  O17  1  0.234  0.188  0.449  1.0
[/CIF]
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