The crystal structure described by Ba2ZnO6 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 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(4), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(5), and three equivalent O(6) atoms. Zn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1) and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(2) and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   5.522
_cell_length_c   8.653
_cell_angle_alpha   87.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.252
_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  0.400  0.778  0.493  1.0
  Ba  Ba1  1  0.900  0.222  0.507  1.0
  Ba  Ba2  1  0.564  0.719  0.011  1.0
  Ba  Ba3  1  0.064  0.281  0.989  1.0
  Zn  Zn4  1  0.988  0.748  0.249  1.0
  Zn  Zn5  1  0.488  0.252  0.751  1.0
  O  O6  1  0.680  0.981  0.740  1.0
  O  O7  1  0.180  0.019  0.260  1.0
  O  O8  1  0.795  0.474  0.233  1.0
  O  O9  1  0.295  0.526  0.767  1.0
  O  O10  1  0.970  0.725  0.481  1.0
  O  O11  1  0.470  0.275  0.519  1.0
  O  O12  1  0.725  0.878  0.302  1.0
  O  O13  1  0.225  0.122  0.698  1.0
  O  O14  1  0.247  0.602  0.206  1.0
  O  O15  1  0.747  0.398  0.794  1.0
  O  O16  1  0.004  0.781  0.018  1.0
  O  O17  1  0.504  0.219  0.982  1.0
[/CIF]
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The crystal structure described by Ba2ZnO6 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 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(4), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(5), and three equivalent O(6) atoms. Zn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1) and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(2) and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   5.522
_cell_length_c   8.653
_cell_angle_alpha   87.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.252
_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  0.400  0.778  0.493  1.0
  Ba  Ba1  1  0.900  0.222  0.507  1.0
  Ba  Ba2  1  0.564  0.719  0.011  1.0
  Ba  Ba3  1  0.064  0.281  0.989  1.0
  Zn  Zn4  1  0.988  0.748  0.249  1.0
  Zn  Zn5  1  0.488  0.252  0.751  1.0
  O  O6  1  0.680  0.981  0.740  1.0
  O  O7  1  0.180  0.019  0.260  1.0
  O  O8  1  0.795  0.474  0.233  1.0
  O  O9  1  0.295  0.526  0.767  1.0
  O  O10  1  0.970  0.725  0.481  1.0
  O  O11  1  0.470  0.275  0.519  1.0
  O  O12  1  0.725  0.878  0.302  1.0
  O  O13  1  0.225  0.122  0.698  1.0
  O  O14  1  0.247  0.602  0.206  1.0
  O  O15  1  0.747  0.398  0.794  1.0
  O  O16  1  0.004  0.781  0.018  1.0
  O  O17  1  0.504  0.219  0.982  1.0
[/CIF]
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