The material structure described by BaH3O6I crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 15-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1), one O(1), and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one H(3), and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(3), and one I(1) atom. I(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. is represented by the CIF file [CIF]
data_BaH3IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.122
_cell_length_b   5.077
_cell_length_c   5.087
_cell_angle_alpha   96.049
_cell_angle_beta   97.994
_cell_angle_gamma   99.969
_symmetry_Int_Tables_number   1
_cell_volume   127.874
_cell_formula_units_Z   1
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  0.004  0.002  0.003  1.0
  H  H1  1  0.382  0.650  0.943  1.0
  H  H2  1  0.935  0.399  0.646  1.0
  H  H3  1  0.612  0.062  0.354  1.0
  I  I4  1  0.488  0.508  0.488  1.0
  O  O5  1  0.439  0.759  0.795  1.0
  O  O6  1  0.784  0.420  0.750  1.0
  O  O7  1  0.748  0.789  0.428  1.0
  O  O8  1  0.224  0.256  0.584  1.0
  O  O9  1  0.248  0.571  0.203  1.0
  O  O10  1  0.576  0.213  0.245  1.0
[/CIF]
.
The material structure described by BaH3O6I crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 15-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1), one O(1), and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one H(3), and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(3), and one I(1) atom. I(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. is represented by the CIF file [CIF]
data_BaH3IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.122
_cell_length_b   5.077
_cell_length_c   5.087
_cell_angle_alpha   96.049
_cell_angle_beta   97.994
_cell_angle_gamma   99.969
_symmetry_Int_Tables_number   1
_cell_volume   127.874
_cell_formula_units_Z   1
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  0.004  0.002  0.003  1.0
  H  H1  1  0.382  0.650  0.943  1.0
  H  H2  1  0.935  0.399  0.646  1.0
  H  H3  1  0.612  0.062  0.354  1.0
  I  I4  1  0.488  0.508  0.488  1.0
  O  O5  1  0.439  0.759  0.795  1.0
  O  O6  1  0.784  0.420  0.750  1.0
  O  O7  1  0.748  0.789  0.428  1.0
  O  O8  1  0.224  0.256  0.584  1.0
  O  O9  1  0.248  0.571  0.203  1.0
  O  O10  1  0.576  0.213  0.245  1.0
[/CIF]
.