The crystal structure described by BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Br(2), and four equivalent Br(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Br(1), and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   8.961
_cell_length_c   11.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.269
_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  0.250  0.384  0.692  1.0
  Ba  Ba1  1  0.250  0.116  0.192  1.0
  Ba  Ba2  1  0.750  0.616  0.308  1.0
  Ba  Ba3  1  0.750  0.884  0.808  1.0
  Br  Br4  1  0.250  0.396  0.389  1.0
  Br  Br5  1  0.250  0.104  0.889  1.0
  Br  Br6  1  0.750  0.604  0.611  1.0
  Br  Br7  1  0.750  0.896  0.111  1.0
  Br  Br8  1  0.250  0.837  0.395  1.0
  Br  Br9  1  0.250  0.663  0.895  1.0
  Br  Br10  1  0.750  0.163  0.605  1.0
  Br  Br11  1  0.750  0.337  0.105  1.0
  O  O12  1  0.250  0.876  0.744  1.0
  O  O13  1  0.250  0.624  0.244  1.0
  O  O14  1  0.750  0.124  0.256  1.0
  O  O15  1  0.750  0.376  0.756  1.0
[/CIF]
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The crystal structure described by BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Br(2), and four equivalent Br(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Br(1), and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   8.961
_cell_length_c   11.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.269
_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  0.250  0.384  0.692  1.0
  Ba  Ba1  1  0.250  0.116  0.192  1.0
  Ba  Ba2  1  0.750  0.616  0.308  1.0
  Ba  Ba3  1  0.750  0.884  0.808  1.0
  Br  Br4  1  0.250  0.396  0.389  1.0
  Br  Br5  1  0.250  0.104  0.889  1.0
  Br  Br6  1  0.750  0.604  0.611  1.0
  Br  Br7  1  0.750  0.896  0.111  1.0
  Br  Br8  1  0.250  0.837  0.395  1.0
  Br  Br9  1  0.250  0.663  0.895  1.0
  Br  Br10  1  0.750  0.163  0.605  1.0
  Br  Br11  1  0.750  0.337  0.105  1.0
  O  O12  1  0.250  0.876  0.744  1.0
  O  O13  1  0.250  0.624  0.244  1.0
  O  O14  1  0.750  0.124  0.256  1.0
  O  O15  1  0.750  0.376  0.756  1.0
[/CIF]
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