The crystal structure described by Ba2CuO3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 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 Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with two equivalent O(1)Ba4Cu2 octahedra, corners with twelve equivalent O(2)Ba5Cu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one Cu(1) atom to form OBa5Cu octahedra that share corners with five equivalent O(2)Ba5Cu octahedra, corners with six equivalent O(1)Ba4Cu2 octahedra, edges with eight equivalent O(2)Ba5Cu octahedra, and faces with two equivalent O(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.833
_cell_length_b   4.128
_cell_length_c   7.132
_cell_angle_alpha   106.816
_cell_angle_beta   105.589
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.687
_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
  Ba  Ba0  1  0.645  0.145  0.291  1.0
  Ba  Ba1  1  0.355  0.855  0.709  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  0.853  0.353  0.707  1.0
  O  O5  1  0.147  0.647  0.293  1.0
[/CIF]
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The crystal structure described by Ba2CuO3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 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 Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with two equivalent O(1)Ba4Cu2 octahedra, corners with twelve equivalent O(2)Ba5Cu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one Cu(1) atom to form OBa5Cu octahedra that share corners with five equivalent O(2)Ba5Cu octahedra, corners with six equivalent O(1)Ba4Cu2 octahedra, edges with eight equivalent O(2)Ba5Cu octahedra, and faces with two equivalent O(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.833
_cell_length_b   4.128
_cell_length_c   7.132
_cell_angle_alpha   106.816
_cell_angle_beta   105.589
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.687
_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
  Ba  Ba0  1  0.645  0.145  0.291  1.0
  Ba  Ba1  1  0.355  0.855  0.709  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  0.853  0.353  0.707  1.0
  O  O5  1  0.147  0.647  0.293  1.0
[/CIF]
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