The crystal structure described by BaH8(O6I)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(4) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one H(3) and one I(1) atom. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent I(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one H(4), and one I(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one H(3), and one I(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one H(4) and one I(1) atom. I(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form edge-sharing IO6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaH8(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.634
_cell_length_c   9.612
_cell_angle_alpha   85.636
_cell_angle_beta   85.636
_cell_angle_gamma   63.892
_symmetry_Int_Tables_number   1
_cell_volume   501.011
_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  0.565  0.435  0.250  1.0
  Ba  Ba1  1  0.435  0.565  0.750  1.0
  H  H2  1  0.574  0.192  0.996  1.0
  H  H3  1  0.808  0.426  0.504  1.0
  H  H4  1  0.426  0.808  0.004  1.0
  H  H5  1  0.192  0.574  0.496  1.0
  H  H6  1  0.771  0.217  0.962  1.0
  H  H7  1  0.783  0.229  0.538  1.0
  H  H8  1  0.229  0.783  0.038  1.0
  H  H9  1  0.217  0.771  0.462  1.0
  H  H10  1  0.049  0.551  0.281  1.0
  H  H11  1  0.449  0.951  0.219  1.0
  H  H12  1  0.951  0.449  0.719  1.0
  H  H13  1  0.551  0.049  0.781  1.0
  H  H14  1  0.125  0.127  0.895  1.0
  H  H15  1  0.873  0.875  0.605  1.0
  H  H16  1  0.875  0.873  0.105  1.0
  H  H17  1  0.127  0.125  0.395  1.0
  I  I18  1  0.111  0.317  0.102  1.0
  I  I19  1  0.683  0.889  0.398  1.0
  I  I20  1  0.889  0.683  0.898  1.0
  I  I21  1  0.317  0.111  0.602  1.0
  O  O22  1  0.628  0.288  0.973  1.0
  O  O23  1  0.712  0.372  0.527  1.0
  O  O24  1  0.372  0.712  0.027  1.0
  O  O25  1  0.288  0.628  0.473  1.0
  O  O26  1  0.158  0.460  0.931  1.0
  O  O27  1  0.540  0.842  0.569  1.0
  O  O28  1  0.842  0.540  0.069  1.0
  O  O29  1  0.460  0.158  0.431  1.0
  O  O30  1  0.995  0.241  0.252  1.0
  O  O31  1  0.759  0.005  0.248  1.0
  O  O32  1  0.005  0.759  0.748  1.0
  O  O33  1  0.241  0.995  0.752  1.0
  O  O34  1  0.164  0.492  0.212  1.0
  O  O35  1  0.508  0.836  0.288  1.0
  O  O36  1  0.836  0.508  0.788  1.0
  O  O37  1  0.492  0.164  0.712  1.0
  O  O38  1  0.040  0.165  0.984  1.0
  O  O39  1  0.835  0.960  0.516  1.0
  O  O40  1  0.960  0.835  0.016  1.0
  O  O41  1  0.165  0.040  0.484  1.0
  O  O42  1  0.366  0.141  0.102  1.0
  O  O43  1  0.859  0.634  0.398  1.0
  O  O44  1  0.634  0.859  0.898  1.0
  O  O45  1  0.141  0.366  0.602  1.0
[/CIF]
.
The crystal structure described by BaH8(O6I)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(4) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one H(3) and one I(1) atom. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent I(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one H(4), and one I(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one H(3), and one I(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one H(4) and one I(1) atom. I(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form edge-sharing IO6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaH8(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.634
_cell_length_c   9.612
_cell_angle_alpha   85.636
_cell_angle_beta   85.636
_cell_angle_gamma   63.892
_symmetry_Int_Tables_number   1
_cell_volume   501.011
_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  0.565  0.435  0.250  1.0
  Ba  Ba1  1  0.435  0.565  0.750  1.0
  H  H2  1  0.574  0.192  0.996  1.0
  H  H3  1  0.808  0.426  0.504  1.0
  H  H4  1  0.426  0.808  0.004  1.0
  H  H5  1  0.192  0.574  0.496  1.0
  H  H6  1  0.771  0.217  0.962  1.0
  H  H7  1  0.783  0.229  0.538  1.0
  H  H8  1  0.229  0.783  0.038  1.0
  H  H9  1  0.217  0.771  0.462  1.0
  H  H10  1  0.049  0.551  0.281  1.0
  H  H11  1  0.449  0.951  0.219  1.0
  H  H12  1  0.951  0.449  0.719  1.0
  H  H13  1  0.551  0.049  0.781  1.0
  H  H14  1  0.125  0.127  0.895  1.0
  H  H15  1  0.873  0.875  0.605  1.0
  H  H16  1  0.875  0.873  0.105  1.0
  H  H17  1  0.127  0.125  0.395  1.0
  I  I18  1  0.111  0.317  0.102  1.0
  I  I19  1  0.683  0.889  0.398  1.0
  I  I20  1  0.889  0.683  0.898  1.0
  I  I21  1  0.317  0.111  0.602  1.0
  O  O22  1  0.628  0.288  0.973  1.0
  O  O23  1  0.712  0.372  0.527  1.0
  O  O24  1  0.372  0.712  0.027  1.0
  O  O25  1  0.288  0.628  0.473  1.0
  O  O26  1  0.158  0.460  0.931  1.0
  O  O27  1  0.540  0.842  0.569  1.0
  O  O28  1  0.842  0.540  0.069  1.0
  O  O29  1  0.460  0.158  0.431  1.0
  O  O30  1  0.995  0.241  0.252  1.0
  O  O31  1  0.759  0.005  0.248  1.0
  O  O32  1  0.005  0.759  0.748  1.0
  O  O33  1  0.241  0.995  0.752  1.0
  O  O34  1  0.164  0.492  0.212  1.0
  O  O35  1  0.508  0.836  0.288  1.0
  O  O36  1  0.836  0.508  0.788  1.0
  O  O37  1  0.492  0.164  0.712  1.0
  O  O38  1  0.040  0.165  0.984  1.0
  O  O39  1  0.835  0.960  0.516  1.0
  O  O40  1  0.960  0.835  0.016  1.0
  O  O41  1  0.165  0.040  0.484  1.0
  O  O42  1  0.366  0.141  0.102  1.0
  O  O43  1  0.859  0.634  0.398  1.0
  O  O44  1  0.634  0.859  0.898  1.0
  O  O45  1  0.141  0.366  0.602  1.0
[/CIF]
.