The crystal structure described by Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent 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 card [CIF]
data_Ba(BrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   7.885
_cell_length_c   7.253
_cell_angle_alpha   74.371
_cell_angle_beta   55.991
_cell_angle_gamma   49.664
_symmetry_Int_Tables_number   1
_cell_volume   327.508
_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  0.752  0.248  0.249  1.0
  Ba  Ba1  1  0.001  0.499  0.499  1.0
  Br  Br2  1  0.481  0.477  0.909  1.0
  Br  Br3  1  0.133  0.908  0.477  1.0
  Br  Br4  1  0.341  0.118  0.769  1.0
  Br  Br5  1  0.773  0.769  0.117  1.0
  O  O6  1  0.545  0.347  0.701  1.0
  O  O7  1  0.407  0.700  0.346  1.0
  O  O8  1  0.549  0.844  0.705  1.0
  O  O9  1  0.904  0.704  0.843  1.0
  O  O10  1  0.124  0.141  0.827  1.0
  O  O11  1  0.907  0.827  0.142  1.0
  O  O12  1  0.860  0.523  0.215  1.0
  O  O13  1  0.402  0.215  0.522  1.0
  O  O14  1  0.035  0.849  0.390  1.0
  O  O15  1  0.727  0.389  0.849  1.0
  O  O16  1  0.109  0.125  0.342  1.0
  O  O17  1  0.423  0.342  0.125  1.0
[/CIF]
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The crystal structure described by Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent 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 card [CIF]
data_Ba(BrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   7.885
_cell_length_c   7.253
_cell_angle_alpha   74.371
_cell_angle_beta   55.991
_cell_angle_gamma   49.664
_symmetry_Int_Tables_number   1
_cell_volume   327.508
_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  0.752  0.248  0.249  1.0
  Ba  Ba1  1  0.001  0.499  0.499  1.0
  Br  Br2  1  0.481  0.477  0.909  1.0
  Br  Br3  1  0.133  0.908  0.477  1.0
  Br  Br4  1  0.341  0.118  0.769  1.0
  Br  Br5  1  0.773  0.769  0.117  1.0
  O  O6  1  0.545  0.347  0.701  1.0
  O  O7  1  0.407  0.700  0.346  1.0
  O  O8  1  0.549  0.844  0.705  1.0
  O  O9  1  0.904  0.704  0.843  1.0
  O  O10  1  0.124  0.141  0.827  1.0
  O  O11  1  0.907  0.827  0.142  1.0
  O  O12  1  0.860  0.523  0.215  1.0
  O  O13  1  0.402  0.215  0.522  1.0
  O  O14  1  0.035  0.849  0.390  1.0
  O  O15  1  0.727  0.389  0.849  1.0
  O  O16  1  0.109  0.125  0.342  1.0
  O  O17  1  0.423  0.342  0.125  1.0
[/CIF]
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