The material described by BaCuO2 crystallizes in the orthorhombic P2_12_12 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like 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 in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   11.731
_cell_length_c   3.768
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   253.913
_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
  Ba  Ba0  1  0.237  0.113  0.500  1.0
  Ba  Ba1  1  0.263  0.388  0.499  1.0
  Ba  Ba2  1  0.737  0.888  0.501  1.0
  Ba  Ba3  1  0.763  0.613  0.500  1.0
  Cu  Cu4  1  0.243  0.874  0.000  1.0
  Cu  Cu5  1  0.257  0.626  0.000  1.0
  Cu  Cu6  1  0.743  0.126  1.000  1.0
  Cu  Cu7  1  0.757  0.374  1.000  1.0
  O  O8  1  0.021  0.748  0.000  1.0
  O  O9  1  0.979  0.248  1.000  1.0
  O  O10  1  0.009  0.498  1.000  1.0
  O  O11  1  0.490  0.002  0.000  1.0
  O  O12  1  0.479  0.752  0.001  1.0
  O  O13  1  0.521  0.252  0.999  1.0
  O  O14  1  0.510  0.502  1.000  1.0
  O  O15  1  0.991  0.998  0.000  1.0
[/CIF]
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The material described by BaCuO2 crystallizes in the orthorhombic P2_12_12 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like 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 in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   11.731
_cell_length_c   3.768
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   253.913
_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
  Ba  Ba0  1  0.237  0.113  0.500  1.0
  Ba  Ba1  1  0.263  0.388  0.499  1.0
  Ba  Ba2  1  0.737  0.888  0.501  1.0
  Ba  Ba3  1  0.763  0.613  0.500  1.0
  Cu  Cu4  1  0.243  0.874  0.000  1.0
  Cu  Cu5  1  0.257  0.626  0.000  1.0
  Cu  Cu6  1  0.743  0.126  1.000  1.0
  Cu  Cu7  1  0.757  0.374  1.000  1.0
  O  O8  1  0.021  0.748  0.000  1.0
  O  O9  1  0.979  0.248  1.000  1.0
  O  O10  1  0.009  0.498  1.000  1.0
  O  O11  1  0.490  0.002  0.000  1.0
  O  O12  1  0.479  0.752  0.001  1.0
  O  O13  1  0.521  0.252  0.999  1.0
  O  O14  1  0.510  0.502  1.000  1.0
  O  O15  1  0.991  0.998  0.000  1.0
[/CIF]
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