The crystal structure described by CaCu2O3 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Cu(1) atoms to form distorted OCa2Cu3 trigonal bipyramids that share corners with three equivalent O(1)Ca2Cu2 tetrahedra, corners with six equivalent O(2)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(1)Ca2Cu2 tetrahedra, and edges with three equivalent O(2)Ca2Cu3 trigonal bipyramids. In the second O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu2 tetrahedra, corners with six equivalent O(2)Ca2Cu3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Cu3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.651
_cell_length_b   4.136
_cell_length_c   10.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.372
_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  0.388  0.000  0.000  1.0
  Ca  Ca1  1  0.612  0.500  0.500  1.0
  Cu  Cu2  1  0.125  0.000  0.664  1.0
  Cu  Cu3  1  0.125  0.000  0.336  1.0
  Cu  Cu4  1  0.875  0.500  0.836  1.0
  Cu  Cu5  1  0.875  0.500  0.164  1.0
  O  O6  1  0.633  0.500  0.000  1.0
  O  O7  1  0.367  0.000  0.500  1.0
  O  O8  1  0.912  0.000  0.165  1.0
  O  O9  1  0.088  0.500  0.665  1.0
  O  O10  1  0.088  0.500  0.335  1.0
  O  O11  1  0.912  0.000  0.835  1.0
[/CIF]
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The crystal structure described by CaCu2O3 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Cu(1) atoms to form distorted OCa2Cu3 trigonal bipyramids that share corners with three equivalent O(1)Ca2Cu2 tetrahedra, corners with six equivalent O(2)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(1)Ca2Cu2 tetrahedra, and edges with three equivalent O(2)Ca2Cu3 trigonal bipyramids. In the second O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu2 tetrahedra, corners with six equivalent O(2)Ca2Cu3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Cu3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.651
_cell_length_b   4.136
_cell_length_c   10.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.372
_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  0.388  0.000  0.000  1.0
  Ca  Ca1  1  0.612  0.500  0.500  1.0
  Cu  Cu2  1  0.125  0.000  0.664  1.0
  Cu  Cu3  1  0.125  0.000  0.336  1.0
  Cu  Cu4  1  0.875  0.500  0.836  1.0
  Cu  Cu5  1  0.875  0.500  0.164  1.0
  O  O6  1  0.633  0.500  0.000  1.0
  O  O7  1  0.367  0.000  0.500  1.0
  O  O8  1  0.912  0.000  0.165  1.0
  O  O9  1  0.088  0.500  0.665  1.0
  O  O10  1  0.088  0.500  0.335  1.0
  O  O11  1  0.912  0.000  0.835  1.0
[/CIF]
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