The material structure described by Ca2Cu2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(1)Ca4Cu2 octahedra, corners with four equivalent O(3)Ca2Cu2 tetrahedra, edges with two equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Cu(2) atoms to form distorted OCa2Cu2 tetrahedra that share corners with eight equivalent O(1)Ca4Cu2 octahedra and corners with two equivalent O(3)Ca2Cu2 tetrahedra. The corner-sharing octahedral tilt angles range from 23-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.407
_cell_length_b   8.407
_cell_length_c   8.407
_cell_angle_alpha   142.693
_cell_angle_beta   141.824
_cell_angle_gamma   54.443
_symmetry_Int_Tables_number   1
_cell_volume   221.101
_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  0.910  0.398  0.521  1.0
  Ca  Ca1  1  0.090  0.611  0.488  1.0
  Ca  Ca2  1  0.377  0.898  0.488  1.0
  Ca  Ca3  1  0.623  0.111  0.521  1.0
  Cu  Cu4  1  0.000  0.011  0.011  1.0
  Cu  Cu5  1  0.500  0.511  0.011  1.0
  Cu  Cu6  1  0.696  0.715  0.911  1.0
  Cu  Cu7  1  0.304  0.215  0.019  1.0
  O  O8  1  0.262  0.267  0.510  1.0
  O  O9  1  0.738  0.248  0.005  1.0
  O  O10  1  0.257  0.767  0.005  1.0
  O  O11  1  0.743  0.748  0.510  1.0
  O  O12  1  0.917  0.890  0.075  1.0
  O  O13  1  0.083  0.158  0.972  1.0
  O  O14  1  0.314  0.390  0.972  1.0
  O  O15  1  0.686  0.658  0.075  1.0
  O  O16  1  0.632  0.368  0.500  1.0
  O  O17  1  0.368  0.868  0.735  1.0
[/CIF]
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The material structure described by Ca2Cu2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(1)Ca4Cu2 octahedra, corners with four equivalent O(3)Ca2Cu2 tetrahedra, edges with two equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Cu(2) atoms to form distorted OCa2Cu2 tetrahedra that share corners with eight equivalent O(1)Ca4Cu2 octahedra and corners with two equivalent O(3)Ca2Cu2 tetrahedra. The corner-sharing octahedral tilt angles range from 23-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.407
_cell_length_b   8.407
_cell_length_c   8.407
_cell_angle_alpha   142.693
_cell_angle_beta   141.824
_cell_angle_gamma   54.443
_symmetry_Int_Tables_number   1
_cell_volume   221.101
_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  0.910  0.398  0.521  1.0
  Ca  Ca1  1  0.090  0.611  0.488  1.0
  Ca  Ca2  1  0.377  0.898  0.488  1.0
  Ca  Ca3  1  0.623  0.111  0.521  1.0
  Cu  Cu4  1  0.000  0.011  0.011  1.0
  Cu  Cu5  1  0.500  0.511  0.011  1.0
  Cu  Cu6  1  0.696  0.715  0.911  1.0
  Cu  Cu7  1  0.304  0.215  0.019  1.0
  O  O8  1  0.262  0.267  0.510  1.0
  O  O9  1  0.738  0.248  0.005  1.0
  O  O10  1  0.257  0.767  0.005  1.0
  O  O11  1  0.743  0.748  0.510  1.0
  O  O12  1  0.917  0.890  0.075  1.0
  O  O13  1  0.083  0.158  0.972  1.0
  O  O14  1  0.314  0.390  0.972  1.0
  O  O15  1  0.686  0.658  0.075  1.0
  O  O16  1  0.632  0.368  0.500  1.0
  O  O17  1  0.368  0.868  0.735  1.0
[/CIF]
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