The structure described by BaSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Se(1) atom. In the second O site, O(1) is bonded to three equivalent Ba(1) and one Se(1) atom to form a mixture of distorted corner and edge-sharing OBa3Se tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.727
_cell_length_b   5.684
_cell_length_c   6.882
_cell_angle_alpha   90.000
_cell_angle_beta   107.076
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.760
_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  0.344  0.750  0.708  1.0
  Ba  Ba1  1  0.656  0.250  0.292  1.0
  Se  Se2  1  0.934  0.250  0.839  1.0
  Se  Se3  1  0.066  0.750  0.161  1.0
  O  O4  1  0.175  0.983  0.322  1.0
  O  O5  1  0.825  0.483  0.678  1.0
  O  O6  1  0.825  0.017  0.678  1.0
  O  O7  1  0.175  0.517  0.322  1.0
  O  O8  1  0.692  0.750  0.120  1.0
  O  O9  1  0.308  0.250  0.880  1.0
[/CIF]
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The structure described by BaSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Se(1) atom. In the second O site, O(1) is bonded to three equivalent Ba(1) and one Se(1) atom to form a mixture of distorted corner and edge-sharing OBa3Se tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.727
_cell_length_b   5.684
_cell_length_c   6.882
_cell_angle_alpha   90.000
_cell_angle_beta   107.076
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.760
_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  0.344  0.750  0.708  1.0
  Ba  Ba1  1  0.656  0.250  0.292  1.0
  Se  Se2  1  0.934  0.250  0.839  1.0
  Se  Se3  1  0.066  0.750  0.161  1.0
  O  O4  1  0.175  0.983  0.322  1.0
  O  O5  1  0.825  0.483  0.678  1.0
  O  O6  1  0.825  0.017  0.678  1.0
  O  O7  1  0.175  0.517  0.322  1.0
  O  O8  1  0.692  0.750  0.120  1.0
  O  O9  1  0.308  0.250  0.880  1.0
[/CIF]
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