The compound described by Ca(CuO2)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O6 octahedra and edges with two equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 53-54°. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O5 square pyramids and edges with four equivalent Cu(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Cu(1), and two equivalent Cu(2) atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent O(4)Ca2Cu3 square pyramids, corners with two equivalent O(2)CaCu3 trigonal pyramids, and edges with three equivalent O(4)Ca2Cu3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Cu(2) atoms to form OCa2Cu3 square pyramids that share corners with two equivalent O(2)CaCu3 trigonal pyramids, edges with four equivalent O(4)Ca2Cu3 square pyramids, and edges with three equivalent O(2)CaCu3 trigonal pyramids. is represented by the CIF file [CIF]
data_Ca(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.228
_cell_length_b   7.228
_cell_length_c   8.892
_cell_angle_alpha   62.562
_cell_angle_beta   62.562
_cell_angle_gamma   24.010
_symmetry_Int_Tables_number   1
_cell_volume   166.715
_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  0.648  0.648  0.837  1.0
  Ca  Ca1  1  0.352  0.352  0.163  1.0
  Cu  Cu2  1  0.405  0.405  0.793  1.0
  Cu  Cu3  1  0.845  0.845  0.495  1.0
  Cu  Cu4  1  0.155  0.155  0.505  1.0
  Cu  Cu5  1  0.595  0.595  0.207  1.0
  O  O6  1  0.125  0.125  0.308  1.0
  O  O7  1  0.569  0.569  0.643  1.0
  O  O8  1  0.431  0.431  0.357  1.0
  O  O9  1  0.875  0.875  0.692  1.0
  O  O10  1  0.900  0.900  0.942  1.0
  O  O11  1  0.240  0.240  0.629  1.0
  O  O12  1  0.100  0.100  0.058  1.0
  O  O13  1  0.760  0.760  0.371  1.0
[/CIF]
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The compound described by Ca(CuO2)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O6 octahedra and edges with two equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 53-54°. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O5 square pyramids and edges with four equivalent Cu(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Cu(1), and two equivalent Cu(2) atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent O(4)Ca2Cu3 square pyramids, corners with two equivalent O(2)CaCu3 trigonal pyramids, and edges with three equivalent O(4)Ca2Cu3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Cu(2) atoms to form OCa2Cu3 square pyramids that share corners with two equivalent O(2)CaCu3 trigonal pyramids, edges with four equivalent O(4)Ca2Cu3 square pyramids, and edges with three equivalent O(2)CaCu3 trigonal pyramids. is represented by the CIF file [CIF]
data_Ca(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.228
_cell_length_b   7.228
_cell_length_c   8.892
_cell_angle_alpha   62.562
_cell_angle_beta   62.562
_cell_angle_gamma   24.010
_symmetry_Int_Tables_number   1
_cell_volume   166.715
_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  0.648  0.648  0.837  1.0
  Ca  Ca1  1  0.352  0.352  0.163  1.0
  Cu  Cu2  1  0.405  0.405  0.793  1.0
  Cu  Cu3  1  0.845  0.845  0.495  1.0
  Cu  Cu4  1  0.155  0.155  0.505  1.0
  Cu  Cu5  1  0.595  0.595  0.207  1.0
  O  O6  1  0.125  0.125  0.308  1.0
  O  O7  1  0.569  0.569  0.643  1.0
  O  O8  1  0.431  0.431  0.357  1.0
  O  O9  1  0.875  0.875  0.692  1.0
  O  O10  1  0.900  0.900  0.942  1.0
  O  O11  1  0.240  0.240  0.629  1.0
  O  O12  1  0.100  0.100  0.058  1.0
  O  O13  1  0.760  0.760  0.371  1.0
[/CIF]
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