The crystal structure described by Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and three equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and three equivalent Br(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to three equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3(BrO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   7.585
_cell_length_c   19.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   953.229
_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  0.153  0.022  1.0
  Ba  Ba1  1  0.250  0.694  0.109  1.0
  Ba  Ba2  1  0.750  0.049  0.159  1.0
  Ba  Ba3  1  0.250  0.549  0.341  1.0
  Ba  Ba4  1  0.750  0.194  0.391  1.0
  Ba  Ba5  1  0.750  0.653  0.478  1.0
  Ba  Ba6  1  0.250  0.347  0.522  1.0
  Ba  Ba7  1  0.250  0.806  0.609  1.0
  Ba  Ba8  1  0.750  0.451  0.659  1.0
  Ba  Ba9  1  0.250  0.951  0.841  1.0
  Ba  Ba10  1  0.750  0.306  0.891  1.0
  Ba  Ba11  1  0.750  0.847  0.978  1.0
  Br  Br12  1  0.750  0.418  0.059  1.0
  Br  Br13  1  0.250  0.226  0.227  1.0
  Br  Br14  1  0.750  0.726  0.273  1.0
  Br  Br15  1  0.250  0.918  0.441  1.0
  Br  Br16  1  0.750  0.082  0.559  1.0
  Br  Br17  1  0.250  0.274  0.727  1.0
  Br  Br18  1  0.750  0.774  0.773  1.0
  Br  Br19  1  0.250  0.582  0.941  1.0
  O  O20  1  0.500  0.920  0.079  1.0
  O  O21  1  0.000  0.920  0.079  1.0
  O  O22  1  1.000  0.420  0.421  1.0
  O  O23  1  0.500  0.420  0.421  1.0
  O  O24  1  0.500  0.580  0.579  1.0
  O  O25  1  0.000  0.580  0.579  1.0
  O  O26  1  1.000  0.080  0.921  1.0
  O  O27  1  0.500  0.080  0.921  1.0
[/CIF]
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The crystal structure described by Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and three equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and three equivalent Br(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to three equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3(BrO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   7.585
_cell_length_c   19.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   953.229
_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  0.153  0.022  1.0
  Ba  Ba1  1  0.250  0.694  0.109  1.0
  Ba  Ba2  1  0.750  0.049  0.159  1.0
  Ba  Ba3  1  0.250  0.549  0.341  1.0
  Ba  Ba4  1  0.750  0.194  0.391  1.0
  Ba  Ba5  1  0.750  0.653  0.478  1.0
  Ba  Ba6  1  0.250  0.347  0.522  1.0
  Ba  Ba7  1  0.250  0.806  0.609  1.0
  Ba  Ba8  1  0.750  0.451  0.659  1.0
  Ba  Ba9  1  0.250  0.951  0.841  1.0
  Ba  Ba10  1  0.750  0.306  0.891  1.0
  Ba  Ba11  1  0.750  0.847  0.978  1.0
  Br  Br12  1  0.750  0.418  0.059  1.0
  Br  Br13  1  0.250  0.226  0.227  1.0
  Br  Br14  1  0.750  0.726  0.273  1.0
  Br  Br15  1  0.250  0.918  0.441  1.0
  Br  Br16  1  0.750  0.082  0.559  1.0
  Br  Br17  1  0.250  0.274  0.727  1.0
  Br  Br18  1  0.750  0.774  0.773  1.0
  Br  Br19  1  0.250  0.582  0.941  1.0
  O  O20  1  0.500  0.920  0.079  1.0
  O  O21  1  0.000  0.920  0.079  1.0
  O  O22  1  1.000  0.420  0.421  1.0
  O  O23  1  0.500  0.420  0.421  1.0
  O  O24  1  0.500  0.580  0.579  1.0
  O  O25  1  0.000  0.580  0.579  1.0
  O  O26  1  1.000  0.080  0.921  1.0
  O  O27  1  0.500  0.080  0.921  1.0
[/CIF]
.