The material structure described by BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to one O(1) atom. In the second Br site, Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. is represented by the CIF file [CIF]
data_BaBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.778
_cell_length_b   9.031
_cell_length_c   10.887
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.763
_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  0.231  0.891  1.0
  Ba  Ba1  1  0.250  0.731  0.609  1.0
  Ba  Ba2  1  0.750  0.769  0.109  1.0
  Ba  Ba3  1  0.750  0.269  0.391  1.0
  Br  Br4  1  0.750  0.132  0.099  1.0
  Br  Br5  1  0.750  0.632  0.401  1.0
  Br  Br6  1  0.250  0.868  0.901  1.0
  Br  Br7  1  0.250  0.368  0.599  1.0
  Br  Br8  1  0.750  0.051  0.679  1.0
  Br  Br9  1  0.750  0.551  0.821  1.0
  Br  Br10  1  0.250  0.949  0.321  1.0
  Br  Br11  1  0.250  0.449  0.179  1.0
  O  O12  1  0.750  0.352  0.847  1.0
  O  O13  1  0.750  0.852  0.653  1.0
  O  O14  1  0.250  0.648  0.153  1.0
  O  O15  1  0.250  0.148  0.347  1.0
[/CIF]
.
The material structure described by BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to one O(1) atom. In the second Br site, Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. is represented by the CIF file [CIF]
data_BaBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.778
_cell_length_b   9.031
_cell_length_c   10.887
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.763
_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  0.231  0.891  1.0
  Ba  Ba1  1  0.250  0.731  0.609  1.0
  Ba  Ba2  1  0.750  0.769  0.109  1.0
  Ba  Ba3  1  0.750  0.269  0.391  1.0
  Br  Br4  1  0.750  0.132  0.099  1.0
  Br  Br5  1  0.750  0.632  0.401  1.0
  Br  Br6  1  0.250  0.868  0.901  1.0
  Br  Br7  1  0.250  0.368  0.599  1.0
  Br  Br8  1  0.750  0.051  0.679  1.0
  Br  Br9  1  0.750  0.551  0.821  1.0
  Br  Br10  1  0.250  0.949  0.321  1.0
  Br  Br11  1  0.250  0.449  0.179  1.0
  O  O12  1  0.750  0.352  0.847  1.0
  O  O13  1  0.750  0.852  0.653  1.0
  O  O14  1  0.250  0.648  0.153  1.0
  O  O15  1  0.250  0.148  0.347  1.0
[/CIF]
.