The crystal structure described by Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent O(1) and two equivalent Br(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba3(BrO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   7.599
_cell_length_c   7.898
_cell_angle_alpha   65.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.949
_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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.875  0.591  0.776  1.0
  Ba  Ba3  1  0.375  0.409  0.724  1.0
  Ba  Ba4  1  0.625  0.591  0.276  1.0
  Ba  Ba5  1  0.125  0.409  0.224  1.0
  Br  Br6  1  0.351  0.815  0.927  1.0
  Br  Br7  1  0.149  0.815  0.427  1.0
  Br  Br8  1  0.851  0.185  0.573  1.0
  Br  Br9  1  0.649  0.185  0.073  1.0
  O  O10  1  0.610  0.660  0.566  1.0
  O  O11  1  0.110  0.340  0.934  1.0
  O  O12  1  0.890  0.660  0.066  1.0
  O  O13  1  0.390  0.340  0.434  1.0
[/CIF]
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The crystal structure described by Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent O(1) and two equivalent Br(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba3(BrO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   7.599
_cell_length_c   7.898
_cell_angle_alpha   65.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.949
_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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.875  0.591  0.776  1.0
  Ba  Ba3  1  0.375  0.409  0.724  1.0
  Ba  Ba4  1  0.625  0.591  0.276  1.0
  Ba  Ba5  1  0.125  0.409  0.224  1.0
  Br  Br6  1  0.351  0.815  0.927  1.0
  Br  Br7  1  0.149  0.815  0.427  1.0
  Br  Br8  1  0.851  0.185  0.573  1.0
  Br  Br9  1  0.649  0.185  0.073  1.0
  O  O10  1  0.610  0.660  0.566  1.0
  O  O11  1  0.110  0.340  0.934  1.0
  O  O12  1  0.890  0.660  0.066  1.0
  O  O13  1  0.390  0.340  0.434  1.0
[/CIF]
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