The structure described by Ba5B3O9Br crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. Br(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_Ba5B3BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.232
_cell_length_b   9.232
_cell_length_c   8.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.539
_symmetry_Int_Tables_number   1
_cell_volume   654.274
_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  0.758  0.758  0.000  1.0
  Ba  Ba1  1  0.242  0.242  0.500  1.0
  Ba  Ba2  1  0.007  0.270  0.934  1.0
  Ba  Ba3  1  0.270  0.007  0.066  1.0
  Ba  Ba4  1  0.993  0.730  0.434  1.0
  Ba  Ba5  1  0.730  0.993  0.566  1.0
  Ba  Ba6  1  0.362  0.638  0.750  1.0
  Ba  Ba7  1  0.638  0.362  0.250  1.0
  Ba  Ba8  1  0.640  0.360  0.750  1.0
  Ba  Ba9  1  0.360  0.640  0.250  1.0
  B  B10  1  0.598  0.017  0.970  1.0
  B  B11  1  0.017  0.598  0.030  1.0
  B  B12  1  0.402  0.983  0.470  1.0
  B  B13  1  0.983  0.402  0.530  1.0
  B  B14  1  0.375  0.375  0.000  1.0
  B  B15  1  0.625  0.625  0.500  1.0
  Br  Br16  1  0.056  0.944  0.750  1.0
  Br  Br17  1  0.944  0.056  0.250  1.0
  O  O18  1  0.507  0.507  0.000  1.0
  O  O19  1  0.493  0.493  0.500  1.0
  O  O20  1  0.494  0.870  0.010  1.0
  O  O21  1  0.870  0.494  0.990  1.0
  O  O22  1  0.506  0.130  0.510  1.0
  O  O23  1  0.130  0.506  0.490  1.0
  O  O24  1  0.150  0.568  0.986  1.0
  O  O25  1  0.568  0.150  0.014  1.0
  O  O26  1  0.850  0.432  0.486  1.0
  O  O27  1  0.432  0.850  0.514  1.0
  O  O28  1  0.688  0.687  0.350  1.0
  O  O29  1  0.687  0.688  0.650  1.0
  O  O30  1  0.312  0.313  0.850  1.0
  O  O31  1  0.313  0.312  0.150  1.0
  O  O32  1  0.731  0.029  0.881  1.0
  O  O33  1  0.029  0.731  0.119  1.0
  O  O34  1  0.269  0.971  0.381  1.0
  O  O35  1  0.971  0.269  0.619  1.0
[/CIF]
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The structure described by Ba5B3O9Br crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. Br(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_Ba5B3BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.232
_cell_length_b   9.232
_cell_length_c   8.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.539
_symmetry_Int_Tables_number   1
_cell_volume   654.274
_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  0.758  0.758  0.000  1.0
  Ba  Ba1  1  0.242  0.242  0.500  1.0
  Ba  Ba2  1  0.007  0.270  0.934  1.0
  Ba  Ba3  1  0.270  0.007  0.066  1.0
  Ba  Ba4  1  0.993  0.730  0.434  1.0
  Ba  Ba5  1  0.730  0.993  0.566  1.0
  Ba  Ba6  1  0.362  0.638  0.750  1.0
  Ba  Ba7  1  0.638  0.362  0.250  1.0
  Ba  Ba8  1  0.640  0.360  0.750  1.0
  Ba  Ba9  1  0.360  0.640  0.250  1.0
  B  B10  1  0.598  0.017  0.970  1.0
  B  B11  1  0.017  0.598  0.030  1.0
  B  B12  1  0.402  0.983  0.470  1.0
  B  B13  1  0.983  0.402  0.530  1.0
  B  B14  1  0.375  0.375  0.000  1.0
  B  B15  1  0.625  0.625  0.500  1.0
  Br  Br16  1  0.056  0.944  0.750  1.0
  Br  Br17  1  0.944  0.056  0.250  1.0
  O  O18  1  0.507  0.507  0.000  1.0
  O  O19  1  0.493  0.493  0.500  1.0
  O  O20  1  0.494  0.870  0.010  1.0
  O  O21  1  0.870  0.494  0.990  1.0
  O  O22  1  0.506  0.130  0.510  1.0
  O  O23  1  0.130  0.506  0.490  1.0
  O  O24  1  0.150  0.568  0.986  1.0
  O  O25  1  0.568  0.150  0.014  1.0
  O  O26  1  0.850  0.432  0.486  1.0
  O  O27  1  0.432  0.850  0.514  1.0
  O  O28  1  0.688  0.687  0.350  1.0
  O  O29  1  0.687  0.688  0.650  1.0
  O  O30  1  0.312  0.313  0.850  1.0
  O  O31  1  0.313  0.312  0.150  1.0
  O  O32  1  0.731  0.029  0.881  1.0
  O  O33  1  0.029  0.731  0.119  1.0
  O  O34  1  0.269  0.971  0.381  1.0
  O  O35  1  0.971  0.269  0.619  1.0
[/CIF]
.