The structure described by Ba(BrO3)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Br(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF file [CIF]
data_Ba(BrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   7.753
_cell_angle_alpha   101.528
_cell_angle_beta   110.760
_cell_angle_gamma   114.601
_symmetry_Int_Tables_number   1
_cell_volume   326.096
_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  0.894  0.144  0.750  1.0
  Ba  Ba1  1  0.106  0.856  0.250  1.0
  Br  Br2  1  0.519  0.323  0.817  1.0
  Br  Br3  1  0.481  0.677  0.183  1.0
  Br  Br4  1  0.994  0.298  0.317  1.0
  Br  Br5  1  0.006  0.702  0.683  1.0
  O  O6  1  0.547  0.911  0.346  1.0
  O  O7  1  0.064  0.200  0.154  1.0
  O  O8  1  0.453  0.089  0.654  1.0
  O  O9  1  0.907  0.781  0.502  1.0
  O  O10  1  0.175  0.568  0.418  1.0
  O  O11  1  0.936  0.800  0.846  1.0
  O  O12  1  0.093  0.219  0.498  1.0
  O  O13  1  0.780  0.405  0.998  1.0
  O  O14  1  0.220  0.595  0.002  1.0
  O  O15  1  0.350  0.243  0.918  1.0
  O  O16  1  0.825  0.432  0.582  1.0
  O  O17  1  0.650  0.757  0.082  1.0
[/CIF]
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The structure described by Ba(BrO3)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Br(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF file [CIF]
data_Ba(BrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   7.753
_cell_angle_alpha   101.528
_cell_angle_beta   110.760
_cell_angle_gamma   114.601
_symmetry_Int_Tables_number   1
_cell_volume   326.096
_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  0.894  0.144  0.750  1.0
  Ba  Ba1  1  0.106  0.856  0.250  1.0
  Br  Br2  1  0.519  0.323  0.817  1.0
  Br  Br3  1  0.481  0.677  0.183  1.0
  Br  Br4  1  0.994  0.298  0.317  1.0
  Br  Br5  1  0.006  0.702  0.683  1.0
  O  O6  1  0.547  0.911  0.346  1.0
  O  O7  1  0.064  0.200  0.154  1.0
  O  O8  1  0.453  0.089  0.654  1.0
  O  O9  1  0.907  0.781  0.502  1.0
  O  O10  1  0.175  0.568  0.418  1.0
  O  O11  1  0.936  0.800  0.846  1.0
  O  O12  1  0.093  0.219  0.498  1.0
  O  O13  1  0.780  0.405  0.998  1.0
  O  O14  1  0.220  0.595  0.002  1.0
  O  O15  1  0.350  0.243  0.918  1.0
  O  O16  1  0.825  0.432  0.582  1.0
  O  O17  1  0.650  0.757  0.082  1.0
[/CIF]
.