The 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 2-coordinate geometry to two equivalent O(1), two equivalent Br(2), and three equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and two equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted L-shaped geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. O(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), and three equivalent Ba(1) atoms. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and 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   6.375
_cell_length_b   11.029
_cell_length_c   13.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   931.344
_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  0.710  0.051  1.0
  Ba  Ba1  1  0.250  0.061  0.076  1.0
  Ba  Ba2  1  0.750  0.864  0.209  1.0
  Ba  Ba3  1  0.250  0.364  0.291  1.0
  Ba  Ba4  1  0.750  0.561  0.424  1.0
  Ba  Ba5  1  0.750  0.210  0.449  1.0
  Ba  Ba6  1  0.250  0.790  0.551  1.0
  Ba  Ba7  1  0.250  0.439  0.576  1.0
  Ba  Ba8  1  0.750  0.636  0.709  1.0
  Ba  Ba9  1  0.250  0.136  0.791  1.0
  Ba  Ba10  1  0.750  0.939  0.924  1.0
  Ba  Ba11  1  0.750  0.290  0.949  1.0
  Br  Br12  1  0.750  0.558  0.132  1.0
  Br  Br13  1  0.750  0.185  0.192  1.0
  Br  Br14  1  0.250  0.685  0.308  1.0
  Br  Br15  1  0.250  0.058  0.368  1.0
  Br  Br16  1  0.750  0.942  0.632  1.0
  Br  Br17  1  0.750  0.315  0.692  1.0
  Br  Br18  1  0.250  0.815  0.808  1.0
  Br  Br19  1  0.250  0.442  0.868  1.0
  O  O20  1  0.000  0.877  0.074  1.0
  O  O21  1  0.500  0.877  0.074  1.0
  O  O22  1  1.000  0.377  0.426  1.0
  O  O23  1  0.500  0.377  0.426  1.0
  O  O24  1  0.000  0.623  0.574  1.0
  O  O25  1  0.500  0.623  0.574  1.0
  O  O26  1  0.500  0.123  0.926  1.0
  O  O27  1  1.000  0.123  0.926  1.0
[/CIF]
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The 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 2-coordinate geometry to two equivalent O(1), two equivalent Br(2), and three equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and two equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted L-shaped geometry to two equivalent O(1), one Br(1), and three equivalent Br(2) atoms. O(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), and three equivalent Ba(1) atoms. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and 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   6.375
_cell_length_b   11.029
_cell_length_c   13.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   931.344
_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  0.710  0.051  1.0
  Ba  Ba1  1  0.250  0.061  0.076  1.0
  Ba  Ba2  1  0.750  0.864  0.209  1.0
  Ba  Ba3  1  0.250  0.364  0.291  1.0
  Ba  Ba4  1  0.750  0.561  0.424  1.0
  Ba  Ba5  1  0.750  0.210  0.449  1.0
  Ba  Ba6  1  0.250  0.790  0.551  1.0
  Ba  Ba7  1  0.250  0.439  0.576  1.0
  Ba  Ba8  1  0.750  0.636  0.709  1.0
  Ba  Ba9  1  0.250  0.136  0.791  1.0
  Ba  Ba10  1  0.750  0.939  0.924  1.0
  Ba  Ba11  1  0.750  0.290  0.949  1.0
  Br  Br12  1  0.750  0.558  0.132  1.0
  Br  Br13  1  0.750  0.185  0.192  1.0
  Br  Br14  1  0.250  0.685  0.308  1.0
  Br  Br15  1  0.250  0.058  0.368  1.0
  Br  Br16  1  0.750  0.942  0.632  1.0
  Br  Br17  1  0.750  0.315  0.692  1.0
  Br  Br18  1  0.250  0.815  0.808  1.0
  Br  Br19  1  0.250  0.442  0.868  1.0
  O  O20  1  0.000  0.877  0.074  1.0
  O  O21  1  0.500  0.877  0.074  1.0
  O  O22  1  1.000  0.377  0.426  1.0
  O  O23  1  0.500  0.377  0.426  1.0
  O  O24  1  0.000  0.623  0.574  1.0
  O  O25  1  0.500  0.623  0.574  1.0
  O  O26  1  0.500  0.123  0.926  1.0
  O  O27  1  1.000  0.123  0.926  1.0
[/CIF]
.