The material described by BaO7Br2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_BaBr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.567
_cell_length_b   7.567
_cell_length_c   8.976
_cell_angle_alpha   57.429
_cell_angle_beta   57.429
_cell_angle_gamma   65.807
_symmetry_Int_Tables_number   1
_cell_volume   359.703
_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  0.349  0.651  0.250  1.0
  Ba  Ba1  1  0.651  0.349  0.750  1.0
  Br  Br2  1  0.786  0.831  0.195  1.0
  Br  Br3  1  0.831  0.786  0.695  1.0
  Br  Br4  1  0.214  0.169  0.805  1.0
  Br  Br5  1  0.169  0.214  0.305  1.0
  O  O6  1  0.715  0.901  0.019  1.0
  O  O7  1  0.901  0.715  0.519  1.0
  O  O8  1  0.285  0.099  0.981  1.0
  O  O9  1  0.099  0.285  0.481  1.0
  O  O10  1  0.050  0.745  0.109  1.0
  O  O11  1  0.745  0.050  0.609  1.0
  O  O12  1  0.950  0.255  0.891  1.0
  O  O13  1  0.255  0.950  0.391  1.0
  O  O14  1  0.675  0.609  0.367  1.0
  O  O15  1  0.609  0.675  0.867  1.0
  O  O16  1  0.325  0.391  0.633  1.0
  O  O17  1  0.391  0.325  0.133  1.0
  O  O18  1  0.703  0.297  0.250  1.0
  O  O19  1  0.297  0.703  0.750  1.0
[/CIF]
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The material described by BaO7Br2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Br(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_BaBr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.567
_cell_length_b   7.567
_cell_length_c   8.976
_cell_angle_alpha   57.429
_cell_angle_beta   57.429
_cell_angle_gamma   65.807
_symmetry_Int_Tables_number   1
_cell_volume   359.703
_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  0.349  0.651  0.250  1.0
  Ba  Ba1  1  0.651  0.349  0.750  1.0
  Br  Br2  1  0.786  0.831  0.195  1.0
  Br  Br3  1  0.831  0.786  0.695  1.0
  Br  Br4  1  0.214  0.169  0.805  1.0
  Br  Br5  1  0.169  0.214  0.305  1.0
  O  O6  1  0.715  0.901  0.019  1.0
  O  O7  1  0.901  0.715  0.519  1.0
  O  O8  1  0.285  0.099  0.981  1.0
  O  O9  1  0.099  0.285  0.481  1.0
  O  O10  1  0.050  0.745  0.109  1.0
  O  O11  1  0.745  0.050  0.609  1.0
  O  O12  1  0.950  0.255  0.891  1.0
  O  O13  1  0.255  0.950  0.391  1.0
  O  O14  1  0.675  0.609  0.367  1.0
  O  O15  1  0.609  0.675  0.867  1.0
  O  O16  1  0.325  0.391  0.633  1.0
  O  O17  1  0.391  0.325  0.133  1.0
  O  O18  1  0.703  0.297  0.250  1.0
  O  O19  1  0.297  0.703  0.750  1.0
[/CIF]
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