The material described by BaO4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(4), three equivalent O(1), and three equivalent O(3) 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 corner and edge-sharing OBa3O tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two 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   9.171
_cell_length_b   4.500
_cell_length_c   8.487
_cell_angle_alpha   84.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.553
_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  0.654  0.734  0.662  1.0
  Ba  Ba1  1  0.154  0.266  0.838  1.0
  Ba  Ba2  1  0.346  0.266  0.338  1.0
  Ba  Ba3  1  0.846  0.734  0.162  1.0
  O  O4  1  0.481  0.244  0.636  1.0
  O  O5  1  0.981  0.756  0.864  1.0
  O  O6  1  0.519  0.756  0.364  1.0
  O  O7  1  0.019  0.244  0.136  1.0
  O  O8  1  0.274  0.798  0.670  1.0
  O  O9  1  0.774  0.202  0.830  1.0
  O  O10  1  0.726  0.202  0.330  1.0
  O  O11  1  0.226  0.798  0.170  1.0
  O  O12  1  0.223  0.681  0.543  1.0
  O  O13  1  0.723  0.319  0.957  1.0
  O  O14  1  0.777  0.319  0.457  1.0
  O  O15  1  0.277  0.681  0.043  1.0
  O  O16  1  0.944  0.656  0.721  1.0
  O  O17  1  0.444  0.344  0.779  1.0
  O  O18  1  0.056  0.344  0.279  1.0
  O  O19  1  0.556  0.656  0.221  1.0
[/CIF]
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The material described by BaO4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(4), three equivalent O(1), and three equivalent O(3) 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 corner and edge-sharing OBa3O tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one O(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two 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   9.171
_cell_length_b   4.500
_cell_length_c   8.487
_cell_angle_alpha   84.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.553
_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  0.654  0.734  0.662  1.0
  Ba  Ba1  1  0.154  0.266  0.838  1.0
  Ba  Ba2  1  0.346  0.266  0.338  1.0
  Ba  Ba3  1  0.846  0.734  0.162  1.0
  O  O4  1  0.481  0.244  0.636  1.0
  O  O5  1  0.981  0.756  0.864  1.0
  O  O6  1  0.519  0.756  0.364  1.0
  O  O7  1  0.019  0.244  0.136  1.0
  O  O8  1  0.274  0.798  0.670  1.0
  O  O9  1  0.774  0.202  0.830  1.0
  O  O10  1  0.726  0.202  0.330  1.0
  O  O11  1  0.226  0.798  0.170  1.0
  O  O12  1  0.223  0.681  0.543  1.0
  O  O13  1  0.723  0.319  0.957  1.0
  O  O14  1  0.777  0.319  0.457  1.0
  O  O15  1  0.277  0.681  0.043  1.0
  O  O16  1  0.944  0.656  0.721  1.0
  O  O17  1  0.444  0.344  0.779  1.0
  O  O18  1  0.056  0.344  0.279  1.0
  O  O19  1  0.556  0.656  0.221  1.0
[/CIF]
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