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), one Br(1), and two equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to two equivalent O(1), two equivalent Br(2), and three equivalent Br(1) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with four equivalent Br(1)Ba5 trigonal bipyramids, edges with three equivalent O(1)Ba4 tetrahedra, and  an edgeedge with one Br(1)Ba5 trigonal bipyramid. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted BrBa5 trigonal bipyramids that share corners with eight equivalent O(1)Ba4 tetrahedra, corners with two equivalent Br(1)Ba5 trigonal bipyramids, edges with two equivalent O(1)Ba4 tetrahedra, and edges with two equivalent Br(1)Ba5 trigonal bipyramids. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and three 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   6.479
_cell_length_b   11.057
_cell_length_c   13.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   988.453
_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  0.750  0.071  0.064  1.0
  Ba  Ba1  1  0.750  0.122  0.792  1.0
  Ba  Ba2  1  0.250  0.220  0.454  1.0
  Ba  Ba3  1  0.250  0.280  0.954  1.0
  Ba  Ba4  1  0.750  0.378  0.292  1.0
  Ba  Ba5  1  0.750  0.429  0.564  1.0
  Ba  Ba6  1  0.250  0.571  0.436  1.0
  Ba  Ba7  1  0.250  0.622  0.708  1.0
  Ba  Ba8  1  0.750  0.720  0.046  1.0
  Ba  Ba9  1  0.750  0.780  0.546  1.0
  Ba  Ba10  1  0.250  0.878  0.208  1.0
  Ba  Ba11  1  0.250  0.929  0.936  1.0
  Br  Br12  1  0.750  0.107  0.543  1.0
  Br  Br13  1  0.250  0.182  0.205  1.0
  Br  Br14  1  0.250  0.318  0.705  1.0
  Br  Br15  1  0.750  0.393  0.043  1.0
  Br  Br16  1  0.250  0.607  0.957  1.0
  Br  Br17  1  0.750  0.682  0.295  1.0
  Br  Br18  1  0.750  0.818  0.795  1.0
  Br  Br19  1  0.250  0.893  0.457  1.0
  O  O20  1  0.002  0.115  0.921  1.0
  O  O21  1  0.498  0.115  0.921  1.0
  O  O22  1  0.002  0.385  0.421  1.0
  O  O23  1  0.498  0.385  0.421  1.0
  O  O24  1  0.998  0.615  0.579  1.0
  O  O25  1  0.502  0.615  0.579  1.0
  O  O26  1  0.998  0.885  0.079  1.0
  O  O27  1  0.502  0.885  0.079  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), one Br(1), and two equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to two equivalent O(1), two equivalent Br(2), and three equivalent Br(1) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with four equivalent Br(1)Ba5 trigonal bipyramids, edges with three equivalent O(1)Ba4 tetrahedra, and  an edgeedge with one Br(1)Ba5 trigonal bipyramid. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted BrBa5 trigonal bipyramids that share corners with eight equivalent O(1)Ba4 tetrahedra, corners with two equivalent Br(1)Ba5 trigonal bipyramids, edges with two equivalent O(1)Ba4 tetrahedra, and edges with two equivalent Br(1)Ba5 trigonal bipyramids. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and three 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   6.479
_cell_length_b   11.057
_cell_length_c   13.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   988.453
_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  0.750  0.071  0.064  1.0
  Ba  Ba1  1  0.750  0.122  0.792  1.0
  Ba  Ba2  1  0.250  0.220  0.454  1.0
  Ba  Ba3  1  0.250  0.280  0.954  1.0
  Ba  Ba4  1  0.750  0.378  0.292  1.0
  Ba  Ba5  1  0.750  0.429  0.564  1.0
  Ba  Ba6  1  0.250  0.571  0.436  1.0
  Ba  Ba7  1  0.250  0.622  0.708  1.0
  Ba  Ba8  1  0.750  0.720  0.046  1.0
  Ba  Ba9  1  0.750  0.780  0.546  1.0
  Ba  Ba10  1  0.250  0.878  0.208  1.0
  Ba  Ba11  1  0.250  0.929  0.936  1.0
  Br  Br12  1  0.750  0.107  0.543  1.0
  Br  Br13  1  0.250  0.182  0.205  1.0
  Br  Br14  1  0.250  0.318  0.705  1.0
  Br  Br15  1  0.750  0.393  0.043  1.0
  Br  Br16  1  0.250  0.607  0.957  1.0
  Br  Br17  1  0.750  0.682  0.295  1.0
  Br  Br18  1  0.750  0.818  0.795  1.0
  Br  Br19  1  0.250  0.893  0.457  1.0
  O  O20  1  0.002  0.115  0.921  1.0
  O  O21  1  0.498  0.115  0.921  1.0
  O  O22  1  0.002  0.385  0.421  1.0
  O  O23  1  0.498  0.385  0.421  1.0
  O  O24  1  0.998  0.615  0.579  1.0
  O  O25  1  0.502  0.615  0.579  1.0
  O  O26  1  0.998  0.885  0.079  1.0
  O  O27  1  0.502  0.885  0.079  1.0
[/CIF]
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