The crystal structure described by CaCuO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, 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. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Cu(2) atom to form OCa3Cu trigonal pyramids that share corners with two equivalent O(3)Ca5Cu octahedra, corners with two equivalent O(2)Ca3Cu trigonal pyramids, and edges with three equivalent O(3)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third O site, O(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cu(1) atom to form distorted OCa5Cu octahedra that share corners with two equivalent O(2)Ca3Cu trigonal pyramids, edges with four equivalent O(3)Ca5Cu octahedra, and edges with three equivalent O(2)Ca3Cu trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_CaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.601
_cell_length_b   7.784
_cell_length_c   8.217
_cell_angle_alpha   105.447
_cell_angle_beta   98.231
_cell_angle_gamma   94.783
_symmetry_Int_Tables_number   1
_cell_volume   217.894
_cell_formula_units_Z   4
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  0.406  0.657  0.343  1.0
  Ca  Ca1  1  0.594  0.343  0.657  1.0
  Ca  Ca2  1  0.257  0.289  0.989  1.0
  Ca  Ca3  1  0.743  0.711  0.011  1.0
  Cu  Cu4  1  0.143  0.691  0.704  1.0
  Cu  Cu5  1  0.825  0.983  0.649  1.0
  Cu  Cu6  1  0.175  0.017  0.351  1.0
  Cu  Cu7  1  0.857  0.309  0.296  1.0
  O  O8  1  0.344  0.237  0.307  1.0
  O  O9  1  0.313  0.847  0.172  1.0
  O  O10  1  0.687  0.153  0.828  1.0
  O  O11  1  0.656  0.763  0.693  1.0
  O  O12  1  0.199  0.511  0.832  1.0
  O  O13  1  0.991  0.835  0.459  1.0
  O  O14  1  0.801  0.489  0.168  1.0
  O  O15  1  0.009  0.165  0.541  1.0
[/CIF]
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The crystal structure described by CaCuO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, 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. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Cu(2) atom to form OCa3Cu trigonal pyramids that share corners with two equivalent O(3)Ca5Cu octahedra, corners with two equivalent O(2)Ca3Cu trigonal pyramids, and edges with three equivalent O(3)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third O site, O(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cu(1) atom to form distorted OCa5Cu octahedra that share corners with two equivalent O(2)Ca3Cu trigonal pyramids, edges with four equivalent O(3)Ca5Cu octahedra, and edges with three equivalent O(2)Ca3Cu trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_CaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.601
_cell_length_b   7.784
_cell_length_c   8.217
_cell_angle_alpha   105.447
_cell_angle_beta   98.231
_cell_angle_gamma   94.783
_symmetry_Int_Tables_number   1
_cell_volume   217.894
_cell_formula_units_Z   4
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  0.406  0.657  0.343  1.0
  Ca  Ca1  1  0.594  0.343  0.657  1.0
  Ca  Ca2  1  0.257  0.289  0.989  1.0
  Ca  Ca3  1  0.743  0.711  0.011  1.0
  Cu  Cu4  1  0.143  0.691  0.704  1.0
  Cu  Cu5  1  0.825  0.983  0.649  1.0
  Cu  Cu6  1  0.175  0.017  0.351  1.0
  Cu  Cu7  1  0.857  0.309  0.296  1.0
  O  O8  1  0.344  0.237  0.307  1.0
  O  O9  1  0.313  0.847  0.172  1.0
  O  O10  1  0.687  0.153  0.828  1.0
  O  O11  1  0.656  0.763  0.693  1.0
  O  O12  1  0.199  0.511  0.832  1.0
  O  O13  1  0.991  0.835  0.459  1.0
  O  O14  1  0.801  0.489  0.168  1.0
  O  O15  1  0.009  0.165  0.541  1.0
[/CIF]
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