The material structure described by Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the third Ba site, Ba(3) 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 fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(6), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(5) 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(2) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), one Cu(1), and one Cu(4) atom to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Cu(1), and one Cu(4) atom. is represented by the CIF card [CIF]
data_Ba2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   8.272
_cell_length_c   12.173
_cell_angle_alpha   70.442
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   720.469
_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  0.500  0.435  0.758  1.0
  Ba  Ba1  1  0.500  0.092  0.258  1.0
  Ba  Ba2  1  0.000  0.825  0.251  1.0
  Ba  Ba3  1  0.000  0.318  0.248  1.0
  Ba  Ba4  1  0.000  0.175  0.749  1.0
  Ba  Ba5  1  0.500  0.908  0.742  1.0
  Ba  Ba6  1  0.000  0.682  0.752  1.0
  Ba  Ba7  1  0.500  0.565  0.242  1.0
  Cu  Cu8  1  0.249  0.666  0.500  1.0
  Cu  Cu9  1  0.747  0.668  0.999  1.0
  Cu  Cu10  1  0.249  0.334  0.500  1.0
  Cu  Cu11  1  0.253  0.332  0.001  1.0
  Cu  Cu12  1  0.751  0.334  0.500  1.0
  Cu  Cu13  1  0.247  0.000  0.000  1.0
  Cu  Cu14  1  0.253  0.668  0.999  1.0
  Cu  Cu15  1  0.753  0.000  0.000  1.0
  Cu  Cu16  1  0.751  0.666  0.500  1.0
  Cu  Cu17  1  0.747  0.332  0.001  1.0
  Cu  Cu18  1  0.746  0.000  0.500  1.0
  Cu  Cu19  1  0.254  0.000  0.500  1.0
  O  O20  1  0.767  0.111  0.112  1.0
  O  O21  1  0.748  0.779  0.110  1.0
  O  O22  1  0.234  0.555  0.388  1.0
  O  O23  1  0.749  0.887  0.390  1.0
  O  O24  1  0.766  0.445  0.612  1.0
  O  O25  1  0.748  0.221  0.890  1.0
  O  O26  1  0.252  0.779  0.110  1.0
  O  O27  1  0.233  0.889  0.888  1.0
  O  O28  1  0.268  0.447  0.111  1.0
  O  O29  1  0.233  0.111  0.112  1.0
  O  O30  1  0.269  0.778  0.611  1.0
  O  O31  1  0.731  0.778  0.611  1.0
  O  O32  1  0.767  0.889  0.888  1.0
  O  O33  1  0.269  0.222  0.389  1.0
  O  O34  1  0.732  0.447  0.111  1.0
  O  O35  1  0.749  0.113  0.610  1.0
  O  O36  1  0.268  0.553  0.889  1.0
  O  O37  1  0.732  0.553  0.889  1.0
  O  O38  1  0.251  0.113  0.610  1.0
  O  O39  1  0.252  0.221  0.890  1.0
  O  O40  1  0.731  0.222  0.389  1.0
  O  O41  1  0.766  0.555  0.388  1.0
  O  O42  1  0.251  0.887  0.390  1.0
  O  O43  1  0.234  0.445  0.612  1.0
[/CIF]
.
The material structure described by Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the third Ba site, Ba(3) 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 fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(6), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(5) 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(2) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), one Cu(1), and one Cu(4) atom to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Cu(1), and one Cu(4) atom. is represented by the CIF card [CIF]
data_Ba2(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   8.272
_cell_length_c   12.173
_cell_angle_alpha   70.442
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   720.469
_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  0.500  0.435  0.758  1.0
  Ba  Ba1  1  0.500  0.092  0.258  1.0
  Ba  Ba2  1  0.000  0.825  0.251  1.0
  Ba  Ba3  1  0.000  0.318  0.248  1.0
  Ba  Ba4  1  0.000  0.175  0.749  1.0
  Ba  Ba5  1  0.500  0.908  0.742  1.0
  Ba  Ba6  1  0.000  0.682  0.752  1.0
  Ba  Ba7  1  0.500  0.565  0.242  1.0
  Cu  Cu8  1  0.249  0.666  0.500  1.0
  Cu  Cu9  1  0.747  0.668  0.999  1.0
  Cu  Cu10  1  0.249  0.334  0.500  1.0
  Cu  Cu11  1  0.253  0.332  0.001  1.0
  Cu  Cu12  1  0.751  0.334  0.500  1.0
  Cu  Cu13  1  0.247  0.000  0.000  1.0
  Cu  Cu14  1  0.253  0.668  0.999  1.0
  Cu  Cu15  1  0.753  0.000  0.000  1.0
  Cu  Cu16  1  0.751  0.666  0.500  1.0
  Cu  Cu17  1  0.747  0.332  0.001  1.0
  Cu  Cu18  1  0.746  0.000  0.500  1.0
  Cu  Cu19  1  0.254  0.000  0.500  1.0
  O  O20  1  0.767  0.111  0.112  1.0
  O  O21  1  0.748  0.779  0.110  1.0
  O  O22  1  0.234  0.555  0.388  1.0
  O  O23  1  0.749  0.887  0.390  1.0
  O  O24  1  0.766  0.445  0.612  1.0
  O  O25  1  0.748  0.221  0.890  1.0
  O  O26  1  0.252  0.779  0.110  1.0
  O  O27  1  0.233  0.889  0.888  1.0
  O  O28  1  0.268  0.447  0.111  1.0
  O  O29  1  0.233  0.111  0.112  1.0
  O  O30  1  0.269  0.778  0.611  1.0
  O  O31  1  0.731  0.778  0.611  1.0
  O  O32  1  0.767  0.889  0.888  1.0
  O  O33  1  0.269  0.222  0.389  1.0
  O  O34  1  0.732  0.447  0.111  1.0
  O  O35  1  0.749  0.113  0.610  1.0
  O  O36  1  0.268  0.553  0.889  1.0
  O  O37  1  0.732  0.553  0.889  1.0
  O  O38  1  0.251  0.113  0.610  1.0
  O  O39  1  0.252  0.221  0.890  1.0
  O  O40  1  0.731  0.222  0.389  1.0
  O  O41  1  0.766  0.555  0.388  1.0
  O  O42  1  0.251  0.887  0.390  1.0
  O  O43  1  0.234  0.445  0.612  1.0
[/CIF]
.