The compound described by BaS2O8 crystallizes in the monoclinic C2/c space group. The structure consists of four hydrogen peroxide molecules inside a Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. is represented by the CIF card [CIF]
data_Ba(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.880
_cell_length_c   10.845
_cell_angle_alpha   70.354
_cell_angle_beta   70.354
_cell_angle_gamma   58.961
_symmetry_Int_Tables_number   1
_cell_volume   405.680
_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  0.265  0.735  0.250  1.0
  Ba  Ba1  1  0.735  0.265  0.750  1.0
  S  S2  1  0.169  0.407  0.033  1.0
  S  S3  1  0.593  0.831  0.467  1.0
  S  S4  1  0.831  0.593  0.967  1.0
  S  S5  1  0.407  0.169  0.533  1.0
  O  O6  1  0.136  0.520  0.137  1.0
  O  O7  1  0.480  0.864  0.363  1.0
  O  O8  1  0.864  0.480  0.863  1.0
  O  O9  1  0.520  0.136  0.637  1.0
  O  O10  1  0.330  0.447  0.910  1.0
  O  O11  1  0.553  0.670  0.590  1.0
  O  O12  1  0.670  0.553  0.090  1.0
  O  O13  1  0.447  0.330  0.410  1.0
  O  O14  1  0.216  0.164  0.082  1.0
  O  O15  1  0.836  0.784  0.418  1.0
  O  O16  1  0.784  0.836  0.918  1.0
  O  O17  1  0.164  0.216  0.582  1.0
  O  O18  1  0.036  0.912  0.543  1.0
  O  O19  1  0.088  0.964  0.957  1.0
  O  O20  1  0.964  0.088  0.457  1.0
  O  O21  1  0.912  0.036  0.043  1.0
[/CIF]
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The compound described by BaS2O8 crystallizes in the monoclinic C2/c space group. The structure consists of four hydrogen peroxide molecules inside a Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. is represented by the CIF card [CIF]
data_Ba(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.880
_cell_length_c   10.845
_cell_angle_alpha   70.354
_cell_angle_beta   70.354
_cell_angle_gamma   58.961
_symmetry_Int_Tables_number   1
_cell_volume   405.680
_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  0.265  0.735  0.250  1.0
  Ba  Ba1  1  0.735  0.265  0.750  1.0
  S  S2  1  0.169  0.407  0.033  1.0
  S  S3  1  0.593  0.831  0.467  1.0
  S  S4  1  0.831  0.593  0.967  1.0
  S  S5  1  0.407  0.169  0.533  1.0
  O  O6  1  0.136  0.520  0.137  1.0
  O  O7  1  0.480  0.864  0.363  1.0
  O  O8  1  0.864  0.480  0.863  1.0
  O  O9  1  0.520  0.136  0.637  1.0
  O  O10  1  0.330  0.447  0.910  1.0
  O  O11  1  0.553  0.670  0.590  1.0
  O  O12  1  0.670  0.553  0.090  1.0
  O  O13  1  0.447  0.330  0.410  1.0
  O  O14  1  0.216  0.164  0.082  1.0
  O  O15  1  0.836  0.784  0.418  1.0
  O  O16  1  0.784  0.836  0.918  1.0
  O  O17  1  0.164  0.216  0.582  1.0
  O  O18  1  0.036  0.912  0.543  1.0
  O  O19  1  0.088  0.964  0.957  1.0
  O  O20  1  0.964  0.088  0.457  1.0
  O  O21  1  0.912  0.036  0.043  1.0
[/CIF]
.