The crystal structure described by Ca2CuO3 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two 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 OCa4Cu2 octahedra that share corners with two equivalent O(1)Ca4Cu2 octahedra, corners with twelve equivalent O(2)Ca5Cu octahedra, edges with two equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(2)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to five equivalent Ca(1) and one Cu(1) atom to form OCa5Cu octahedra that share corners with five equivalent O(2)Ca5Cu octahedra, corners with six equivalent O(1)Ca4Cu2 octahedra, edges with eight equivalent O(2)Ca5Cu octahedra, and faces with two equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF card [CIF]
data_Ca2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.255
_cell_length_b   3.788
_cell_length_c   6.561
_cell_angle_alpha   106.778
_cell_angle_beta   104.361
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.817
_cell_formula_units_Z   1
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  0.351  0.851  0.702  1.0
  Ca  Ca1  1  0.649  0.149  0.298  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.840  0.340  0.680  1.0
  O  O5  1  0.160  0.660  0.320  1.0
[/CIF]
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The crystal structure described by Ca2CuO3 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two 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 OCa4Cu2 octahedra that share corners with two equivalent O(1)Ca4Cu2 octahedra, corners with twelve equivalent O(2)Ca5Cu octahedra, edges with two equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(2)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to five equivalent Ca(1) and one Cu(1) atom to form OCa5Cu octahedra that share corners with five equivalent O(2)Ca5Cu octahedra, corners with six equivalent O(1)Ca4Cu2 octahedra, edges with eight equivalent O(2)Ca5Cu octahedra, and faces with two equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF card [CIF]
data_Ca2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.255
_cell_length_b   3.788
_cell_length_c   6.561
_cell_angle_alpha   106.778
_cell_angle_beta   104.361
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.817
_cell_formula_units_Z   1
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  0.351  0.851  0.702  1.0
  Ca  Ca1  1  0.649  0.149  0.298  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.840  0.340  0.680  1.0
  O  O5  1  0.160  0.660  0.320  1.0
[/CIF]
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