The compound described by LiH6O7I crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(7), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent I(1)O6 octahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) 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 single-bond geometry to one O(3) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) and one O(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(2) and one O(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one I(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one H(5), and one H(6) atom to form distorted edge-sharing OLi2H2 tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to one H(3) and one I(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one H(5), and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one H(4) and one I(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one H(3), one H(4), and one I(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one I(1) atom. I(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form IO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. is represented by the CIF card [CIF]
data_LiH6IO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   5.875
_cell_length_c   9.783
_cell_angle_alpha   102.931
_cell_angle_beta   94.800
_cell_angle_gamma   114.503
_symmetry_Int_Tables_number   1
_cell_volume   287.766
_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
  Li  Li0  1  0.249  0.265  0.992  1.0
  Li  Li1  1  0.751  0.735  0.008  1.0
  H  H2  1  0.804  0.459  0.732  1.0
  H  H3  1  0.196  0.541  0.268  1.0
  H  H4  1  0.281  0.941  0.729  1.0
  H  H5  1  0.719  0.059  0.271  1.0
  H  H6  1  0.369  0.593  0.587  1.0
  H  H7  1  0.631  0.407  0.413  1.0
  H  H8  1  0.946  0.196  0.567  1.0
  H  H9  1  0.054  0.804  0.433  1.0
  H  H10  1  0.707  0.269  0.983  1.0
  H  H11  1  0.293  0.731  0.017  1.0
  H  H12  1  0.682  0.367  0.142  1.0
  H  H13  1  0.318  0.633  0.858  1.0
  I  I14  1  0.828  0.891  0.717  1.0
  I  I15  1  0.172  0.109  0.283  1.0
  O  O16  1  0.208  0.060  0.774  1.0
  O  O17  1  0.792  0.940  0.226  1.0
  O  O18  1  0.646  0.381  0.046  1.0
  O  O19  1  0.354  0.619  0.954  1.0
  O  O20  1  0.443  0.744  0.677  1.0
  O  O21  1  0.557  0.256  0.323  1.0
  O  O22  1  0.830  0.067  0.896  1.0
  O  O23  1  0.170  0.933  0.104  1.0
  O  O24  1  0.845  0.183  0.646  1.0
  O  O25  1  0.155  0.817  0.354  1.0
  O  O26  1  0.833  0.703  0.541  1.0
  O  O27  1  0.167  0.297  0.459  1.0
  O  O28  1  0.805  0.613  0.802  1.0
  O  O29  1  0.195  0.387  0.198  1.0
[/CIF]
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The compound described by LiH6O7I crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(7), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent I(1)O6 octahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) 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 single-bond geometry to one O(3) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) and one O(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(2) and one O(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one I(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one H(5), and one H(6) atom to form distorted edge-sharing OLi2H2 tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to one H(3) and one I(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one H(5), and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one H(4) and one I(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one H(3), one H(4), and one I(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one I(1) atom. I(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form IO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. is represented by the CIF card [CIF]
data_LiH6IO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   5.875
_cell_length_c   9.783
_cell_angle_alpha   102.931
_cell_angle_beta   94.800
_cell_angle_gamma   114.503
_symmetry_Int_Tables_number   1
_cell_volume   287.766
_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
  Li  Li0  1  0.249  0.265  0.992  1.0
  Li  Li1  1  0.751  0.735  0.008  1.0
  H  H2  1  0.804  0.459  0.732  1.0
  H  H3  1  0.196  0.541  0.268  1.0
  H  H4  1  0.281  0.941  0.729  1.0
  H  H5  1  0.719  0.059  0.271  1.0
  H  H6  1  0.369  0.593  0.587  1.0
  H  H7  1  0.631  0.407  0.413  1.0
  H  H8  1  0.946  0.196  0.567  1.0
  H  H9  1  0.054  0.804  0.433  1.0
  H  H10  1  0.707  0.269  0.983  1.0
  H  H11  1  0.293  0.731  0.017  1.0
  H  H12  1  0.682  0.367  0.142  1.0
  H  H13  1  0.318  0.633  0.858  1.0
  I  I14  1  0.828  0.891  0.717  1.0
  I  I15  1  0.172  0.109  0.283  1.0
  O  O16  1  0.208  0.060  0.774  1.0
  O  O17  1  0.792  0.940  0.226  1.0
  O  O18  1  0.646  0.381  0.046  1.0
  O  O19  1  0.354  0.619  0.954  1.0
  O  O20  1  0.443  0.744  0.677  1.0
  O  O21  1  0.557  0.256  0.323  1.0
  O  O22  1  0.830  0.067  0.896  1.0
  O  O23  1  0.170  0.933  0.104  1.0
  O  O24  1  0.845  0.183  0.646  1.0
  O  O25  1  0.155  0.817  0.354  1.0
  O  O26  1  0.833  0.703  0.541  1.0
  O  O27  1  0.167  0.297  0.459  1.0
  O  O28  1  0.805  0.613  0.802  1.0
  O  O29  1  0.195  0.387  0.198  1.0
[/CIF]
.