The material structure described by Ba2Cu3O6 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.494
_cell_length_b   4.494
_cell_length_c   11.639
_cell_angle_alpha   86.751
_cell_angle_beta   86.751
_cell_angle_gamma   106.131
_symmetry_Int_Tables_number   1
_cell_volume   224.828
_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  0.061  0.048  0.251  1.0
  Ba  Ba1  1  0.952  0.939  0.749  1.0
  Cu  Cu2  1  0.266  0.734  0.500  1.0
  Cu  Cu3  1  0.277  0.723  0.000  1.0
  Cu  Cu4  1  0.742  0.258  0.500  1.0
  O  O5  1  0.527  0.018  0.391  1.0
  O  O6  1  0.982  0.473  0.609  1.0
  O  O7  1  0.438  0.921  0.869  1.0
  O  O8  1  0.079  0.562  0.131  1.0
  O  O9  1  0.481  0.973  0.606  1.0
  O  O10  1  0.027  0.519  0.394  1.0
[/CIF]
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The material structure described by Ba2Cu3O6 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.494
_cell_length_b   4.494
_cell_length_c   11.639
_cell_angle_alpha   86.751
_cell_angle_beta   86.751
_cell_angle_gamma   106.131
_symmetry_Int_Tables_number   1
_cell_volume   224.828
_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  0.061  0.048  0.251  1.0
  Ba  Ba1  1  0.952  0.939  0.749  1.0
  Cu  Cu2  1  0.266  0.734  0.500  1.0
  Cu  Cu3  1  0.277  0.723  0.000  1.0
  Cu  Cu4  1  0.742  0.258  0.500  1.0
  O  O5  1  0.527  0.018  0.391  1.0
  O  O6  1  0.982  0.473  0.609  1.0
  O  O7  1  0.438  0.921  0.869  1.0
  O  O8  1  0.079  0.562  0.131  1.0
  O  O9  1  0.481  0.973  0.606  1.0
  O  O10  1  0.027  0.519  0.394  1.0
[/CIF]
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