The material described by BaCuO2 crystallizes in the orthorhombic Pbam space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CuO4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two 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 face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.703
_cell_length_b   5.955
_cell_length_c   6.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.652
_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
  Ba  Ba0  1  0.500  0.715  0.250  1.0
  Ba  Ba1  1  0.500  0.285  0.750  1.0
  Cu  Cu2  1  0.000  0.253  0.250  1.0
  Cu  Cu3  1  0.000  0.747  0.750  1.0
  O  O4  1  0.500  0.171  0.250  1.0
  O  O5  1  0.000  0.500  1.000  1.0
  O  O6  1  0.500  0.829  0.750  1.0
  O  O7  1  0.000  0.500  0.500  1.0
[/CIF]
.
The material described by BaCuO2 crystallizes in the orthorhombic Pbam space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CuO4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two 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 face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.703
_cell_length_b   5.955
_cell_length_c   6.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.652
_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
  Ba  Ba0  1  0.500  0.715  0.250  1.0
  Ba  Ba1  1  0.500  0.285  0.750  1.0
  Cu  Cu2  1  0.000  0.253  0.250  1.0
  Cu  Cu3  1  0.000  0.747  0.750  1.0
  O  O4  1  0.500  0.171  0.250  1.0
  O  O5  1  0.000  0.500  1.000  1.0
  O  O6  1  0.500  0.829  0.750  1.0
  O  O7  1  0.000  0.500  0.500  1.0
[/CIF]
.