The material structure described by BaCuO2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   11.750
_cell_length_c   3.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.024
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.885
_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  0.224  0.113  0.506  1.0
  Ba  Ba1  1  0.276  0.388  0.505  1.0
  Ba  Ba2  1  0.724  0.888  0.495  1.0
  Ba  Ba3  1  0.776  0.613  0.494  1.0
  Cu  Cu4  1  0.236  0.874  0.986  1.0
  Cu  Cu5  1  0.264  0.626  0.985  1.0
  Cu  Cu6  1  0.736  0.126  0.015  1.0
  Cu  Cu7  1  0.764  0.374  0.014  1.0
  O  O8  1  0.021  0.748  0.972  1.0
  O  O9  1  0.979  0.248  0.028  1.0
  O  O10  1  0.023  0.499  0.000  1.0
  O  O11  1  0.476  0.001  0.001  1.0
  O  O12  1  0.479  0.753  0.970  1.0
  O  O13  1  0.521  0.253  0.030  1.0
  O  O14  1  0.524  0.501  0.999  1.0
  O  O15  1  0.977  0.999  1.000  1.0
[/CIF]
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The material structure described by BaCuO2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   11.750
_cell_length_c   3.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.024
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.885
_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  0.224  0.113  0.506  1.0
  Ba  Ba1  1  0.276  0.388  0.505  1.0
  Ba  Ba2  1  0.724  0.888  0.495  1.0
  Ba  Ba3  1  0.776  0.613  0.494  1.0
  Cu  Cu4  1  0.236  0.874  0.986  1.0
  Cu  Cu5  1  0.264  0.626  0.985  1.0
  Cu  Cu6  1  0.736  0.126  0.015  1.0
  Cu  Cu7  1  0.764  0.374  0.014  1.0
  O  O8  1  0.021  0.748  0.972  1.0
  O  O9  1  0.979  0.248  0.028  1.0
  O  O10  1  0.023  0.499  0.000  1.0
  O  O11  1  0.476  0.001  0.001  1.0
  O  O12  1  0.479  0.753  0.970  1.0
  O  O13  1  0.521  0.253  0.030  1.0
  O  O14  1  0.524  0.501  0.999  1.0
  O  O15  1  0.977  0.999  1.000  1.0
[/CIF]
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