The material described by Sr5B3O9Br crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent Br(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent Br(1) atoms. In the third Sr site, Sr(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 Sr site, Sr(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(1) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one B(2) atom. Br(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1) and four equivalent Sr(2) atoms. is represented by the CIF file [CIF]
data_Sr5B3BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.793
_symmetry_Int_Tables_number   1
_cell_volume   556.304
_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
  Sr  Sr0  1  0.757  0.757  0.500  1.0
  Sr  Sr1  1  0.006  0.266  0.427  1.0
  Sr  Sr2  1  0.636  0.364  0.250  1.0
  Sr  Sr3  1  0.363  0.637  0.250  1.0
  Sr  Sr4  1  0.994  0.734  0.927  1.0
  Sr  Sr5  1  0.243  0.243  0.000  1.0
  Sr  Sr6  1  0.734  0.994  0.073  1.0
  Sr  Sr7  1  0.364  0.636  0.750  1.0
  Sr  Sr8  1  0.637  0.363  0.750  1.0
  Sr  Sr9  1  0.266  0.006  0.573  1.0
  B  B10  1  0.373  0.373  0.500  1.0
  B  B11  1  0.627  0.627  0.000  1.0
  B  B12  1  0.014  0.590  0.528  1.0
  B  B13  1  0.590  0.014  0.472  1.0
  B  B14  1  0.986  0.410  0.028  1.0
  B  B15  1  0.410  0.986  0.972  1.0
  Br  Br16  1  0.941  0.059  0.750  1.0
  Br  Br17  1  0.059  0.941  0.250  1.0
  O  O18  1  0.489  0.489  0.000  1.0
  O  O19  1  0.695  0.689  0.839  1.0
  O  O20  1  0.522  0.139  0.013  1.0
  O  O21  1  0.478  0.861  0.513  1.0
  O  O22  1  0.861  0.478  0.487  1.0
  O  O23  1  0.556  0.153  0.513  1.0
  O  O24  1  0.153  0.556  0.487  1.0
  O  O25  1  0.444  0.847  0.013  1.0
  O  O26  1  0.511  0.511  0.500  1.0
  O  O27  1  0.268  0.974  0.887  1.0
  O  O28  1  0.847  0.444  0.987  1.0
  O  O29  1  0.305  0.311  0.339  1.0
  O  O30  1  0.974  0.268  0.113  1.0
  O  O31  1  0.311  0.305  0.661  1.0
  O  O32  1  0.026  0.732  0.613  1.0
  O  O33  1  0.139  0.522  0.987  1.0
  O  O34  1  0.689  0.695  0.161  1.0
  O  O35  1  0.732  0.026  0.387  1.0
[/CIF]
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The material described by Sr5B3O9Br crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent Br(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent Br(1) atoms. In the third Sr site, Sr(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 Sr site, Sr(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(1) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one B(2) atom. Br(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1) and four equivalent Sr(2) atoms. is represented by the CIF file [CIF]
data_Sr5B3BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.793
_symmetry_Int_Tables_number   1
_cell_volume   556.304
_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
  Sr  Sr0  1  0.757  0.757  0.500  1.0
  Sr  Sr1  1  0.006  0.266  0.427  1.0
  Sr  Sr2  1  0.636  0.364  0.250  1.0
  Sr  Sr3  1  0.363  0.637  0.250  1.0
  Sr  Sr4  1  0.994  0.734  0.927  1.0
  Sr  Sr5  1  0.243  0.243  0.000  1.0
  Sr  Sr6  1  0.734  0.994  0.073  1.0
  Sr  Sr7  1  0.364  0.636  0.750  1.0
  Sr  Sr8  1  0.637  0.363  0.750  1.0
  Sr  Sr9  1  0.266  0.006  0.573  1.0
  B  B10  1  0.373  0.373  0.500  1.0
  B  B11  1  0.627  0.627  0.000  1.0
  B  B12  1  0.014  0.590  0.528  1.0
  B  B13  1  0.590  0.014  0.472  1.0
  B  B14  1  0.986  0.410  0.028  1.0
  B  B15  1  0.410  0.986  0.972  1.0
  Br  Br16  1  0.941  0.059  0.750  1.0
  Br  Br17  1  0.059  0.941  0.250  1.0
  O  O18  1  0.489  0.489  0.000  1.0
  O  O19  1  0.695  0.689  0.839  1.0
  O  O20  1  0.522  0.139  0.013  1.0
  O  O21  1  0.478  0.861  0.513  1.0
  O  O22  1  0.861  0.478  0.487  1.0
  O  O23  1  0.556  0.153  0.513  1.0
  O  O24  1  0.153  0.556  0.487  1.0
  O  O25  1  0.444  0.847  0.013  1.0
  O  O26  1  0.511  0.511  0.500  1.0
  O  O27  1  0.268  0.974  0.887  1.0
  O  O28  1  0.847  0.444  0.987  1.0
  O  O29  1  0.305  0.311  0.339  1.0
  O  O30  1  0.974  0.268  0.113  1.0
  O  O31  1  0.311  0.305  0.661  1.0
  O  O32  1  0.026  0.732  0.613  1.0
  O  O33  1  0.139  0.522  0.987  1.0
  O  O34  1  0.689  0.695  0.161  1.0
  O  O35  1  0.732  0.026  0.387  1.0
[/CIF]
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