The structure described by BaO4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(3), three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1) and one O(4) atom to form a mixture of distorted corner and edge-sharing OBa3O trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Ba(1) and one O(1) atom. is represented by the CIF card [CIF]
data_BaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.589
_cell_length_b   4.801
_cell_length_c   8.731
_cell_angle_alpha   89.735
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.064
_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  0.364  0.235  0.671  1.0
  Ba  Ba1  1  0.864  0.765  0.829  1.0
  Ba  Ba2  1  0.636  0.765  0.329  1.0
  Ba  Ba3  1  0.136  0.235  0.171  1.0
  O  O4  1  0.491  0.730  0.621  1.0
  O  O5  1  0.991  0.270  0.879  1.0
  O  O6  1  0.509  0.270  0.379  1.0
  O  O7  1  0.009  0.730  0.121  1.0
  O  O8  1  0.707  0.231  0.665  1.0
  O  O9  1  0.207  0.769  0.835  1.0
  O  O10  1  0.293  0.769  0.335  1.0
  O  O11  1  0.793  0.231  0.165  1.0
  O  O12  1  0.795  0.086  0.570  1.0
  O  O13  1  0.295  0.914  0.930  1.0
  O  O14  1  0.205  0.914  0.430  1.0
  O  O15  1  0.705  0.086  0.070  1.0
  O  O16  1  0.049  0.288  0.732  1.0
  O  O17  1  0.549  0.712  0.768  1.0
  O  O18  1  0.951  0.712  0.268  1.0
  O  O19  1  0.451  0.288  0.232  1.0
[/CIF]
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The structure described by BaO4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(3), three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1) and one O(4) atom to form a mixture of distorted corner and edge-sharing OBa3O trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Ba(1) and one O(1) atom. is represented by the CIF card [CIF]
data_BaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.589
_cell_length_b   4.801
_cell_length_c   8.731
_cell_angle_alpha   89.735
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.064
_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  0.364  0.235  0.671  1.0
  Ba  Ba1  1  0.864  0.765  0.829  1.0
  Ba  Ba2  1  0.636  0.765  0.329  1.0
  Ba  Ba3  1  0.136  0.235  0.171  1.0
  O  O4  1  0.491  0.730  0.621  1.0
  O  O5  1  0.991  0.270  0.879  1.0
  O  O6  1  0.509  0.270  0.379  1.0
  O  O7  1  0.009  0.730  0.121  1.0
  O  O8  1  0.707  0.231  0.665  1.0
  O  O9  1  0.207  0.769  0.835  1.0
  O  O10  1  0.293  0.769  0.335  1.0
  O  O11  1  0.793  0.231  0.165  1.0
  O  O12  1  0.795  0.086  0.570  1.0
  O  O13  1  0.295  0.914  0.930  1.0
  O  O14  1  0.205  0.914  0.430  1.0
  O  O15  1  0.705  0.086  0.070  1.0
  O  O16  1  0.049  0.288  0.732  1.0
  O  O17  1  0.549  0.712  0.768  1.0
  O  O18  1  0.951  0.712  0.268  1.0
  O  O19  1  0.451  0.288  0.232  1.0
[/CIF]
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