The crystal structure described by LiO5I crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent I(1) atoms. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one I(1) atom. I(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form IO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one I(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. is represented by the CIF card [CIF]
data_LiIO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   5.491
_cell_length_c   15.600
_cell_angle_alpha   69.532
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.745
_cell_formula_units_Z   4
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  0.535  0.717  0.278  1.0
  Li  Li1  1  0.965  0.717  0.778  1.0
  Li  Li2  1  0.465  0.283  0.722  1.0
  Li  Li3  1  0.035  0.283  0.222  1.0
  I  I4  1  0.530  0.107  0.394  1.0
  I  I5  1  0.970  0.107  0.894  1.0
  I  I6  1  0.470  0.893  0.606  1.0
  I  I7  1  0.030  0.893  0.106  1.0
  O  O8  1  0.705  0.867  0.506  1.0
  O  O9  1  0.795  0.867  0.006  1.0
  O  O10  1  0.295  0.133  0.494  1.0
  O  O11  1  0.205  0.133  0.994  1.0
  O  O12  1  0.332  0.839  0.378  1.0
  O  O13  1  0.168  0.839  0.878  1.0
  O  O14  1  0.668  0.161  0.622  1.0
  O  O15  1  0.832  0.161  0.122  1.0
  O  O16  1  0.324  0.347  0.307  1.0
  O  O17  1  0.176  0.347  0.807  1.0
  O  O18  1  0.676  0.653  0.693  1.0
  O  O19  1  0.824  0.653  0.193  1.0
  O  O20  1  0.735  0.390  0.392  1.0
  O  O21  1  0.765  0.390  0.892  1.0
  O  O22  1  0.265  0.610  0.608  1.0
  O  O23  1  0.235  0.610  0.108  1.0
  O  O24  1  0.779  0.031  0.320  1.0
  O  O25  1  0.721  0.031  0.820  1.0
  O  O26  1  0.221  0.969  0.680  1.0
  O  O27  1  0.279  0.969  0.180  1.0
[/CIF]
.
The crystal structure described by LiO5I crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent I(1) atoms. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one I(1) atom. I(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form IO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one I(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. is represented by the CIF card [CIF]
data_LiIO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   5.491
_cell_length_c   15.600
_cell_angle_alpha   69.532
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.745
_cell_formula_units_Z   4
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  0.535  0.717  0.278  1.0
  Li  Li1  1  0.965  0.717  0.778  1.0
  Li  Li2  1  0.465  0.283  0.722  1.0
  Li  Li3  1  0.035  0.283  0.222  1.0
  I  I4  1  0.530  0.107  0.394  1.0
  I  I5  1  0.970  0.107  0.894  1.0
  I  I6  1  0.470  0.893  0.606  1.0
  I  I7  1  0.030  0.893  0.106  1.0
  O  O8  1  0.705  0.867  0.506  1.0
  O  O9  1  0.795  0.867  0.006  1.0
  O  O10  1  0.295  0.133  0.494  1.0
  O  O11  1  0.205  0.133  0.994  1.0
  O  O12  1  0.332  0.839  0.378  1.0
  O  O13  1  0.168  0.839  0.878  1.0
  O  O14  1  0.668  0.161  0.622  1.0
  O  O15  1  0.832  0.161  0.122  1.0
  O  O16  1  0.324  0.347  0.307  1.0
  O  O17  1  0.176  0.347  0.807  1.0
  O  O18  1  0.676  0.653  0.693  1.0
  O  O19  1  0.824  0.653  0.193  1.0
  O  O20  1  0.735  0.390  0.392  1.0
  O  O21  1  0.765  0.390  0.892  1.0
  O  O22  1  0.265  0.610  0.608  1.0
  O  O23  1  0.235  0.610  0.108  1.0
  O  O24  1  0.779  0.031  0.320  1.0
  O  O25  1  0.721  0.031  0.820  1.0
  O  O26  1  0.221  0.969  0.680  1.0
  O  O27  1  0.279  0.969  0.180  1.0
[/CIF]
.