The structure described by Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.705
_cell_length_b   5.334
_cell_length_c   10.200
_cell_angle_alpha   58.809
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.054
_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  0.433  0.211  0.262  1.0
  Ba  Ba1  1  0.933  0.789  0.238  1.0
  Ba  Ba2  1  0.567  0.789  0.738  1.0
  Ba  Ba3  1  0.067  0.211  0.762  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.176  0.739  0.489  1.0
  O  O7  1  0.676  0.261  0.011  1.0
  O  O8  1  0.824  0.261  0.511  1.0
  O  O9  1  0.324  0.739  0.989  1.0
  O  O10  1  0.751  0.894  0.465  1.0
  O  O11  1  0.251  0.106  0.035  1.0
  O  O12  1  0.249  0.106  0.535  1.0
  O  O13  1  0.749  0.894  0.965  1.0
  O  O14  1  0.026  0.249  0.288  1.0
  O  O15  1  0.526  0.751  0.212  1.0
  O  O16  1  0.974  0.751  0.712  1.0
  O  O17  1  0.474  0.249  0.788  1.0
[/CIF]
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The structure described by Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Cu(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.705
_cell_length_b   5.334
_cell_length_c   10.200
_cell_angle_alpha   58.809
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.054
_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  0.433  0.211  0.262  1.0
  Ba  Ba1  1  0.933  0.789  0.238  1.0
  Ba  Ba2  1  0.567  0.789  0.738  1.0
  Ba  Ba3  1  0.067  0.211  0.762  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.176  0.739  0.489  1.0
  O  O7  1  0.676  0.261  0.011  1.0
  O  O8  1  0.824  0.261  0.511  1.0
  O  O9  1  0.324  0.739  0.989  1.0
  O  O10  1  0.751  0.894  0.465  1.0
  O  O11  1  0.251  0.106  0.035  1.0
  O  O12  1  0.249  0.106  0.535  1.0
  O  O13  1  0.749  0.894  0.965  1.0
  O  O14  1  0.026  0.249  0.288  1.0
  O  O15  1  0.526  0.751  0.212  1.0
  O  O16  1  0.974  0.751  0.712  1.0
  O  O17  1  0.474  0.249  0.788  1.0
[/CIF]
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