The crystal structure described by LiIO3 crystallizes in the tetragonal P4_2/n space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing LiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_LiIO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.578
_cell_length_b   9.578
_cell_length_c   6.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   567.169
_cell_formula_units_Z   8
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  0.987  0.175  0.152  1.0
  Li  Li1  1  0.675  0.513  0.652  1.0
  Li  Li2  1  0.325  0.487  0.652  1.0
  Li  Li3  1  0.013  0.825  0.152  1.0
  Li  Li4  1  0.513  0.325  0.348  1.0
  Li  Li5  1  0.825  0.987  0.848  1.0
  Li  Li6  1  0.175  0.013  0.848  1.0
  Li  Li7  1  0.487  0.675  0.348  1.0
  I  I8  1  0.506  0.785  0.867  1.0
  I  I9  1  0.006  0.285  0.633  1.0
  I  I10  1  0.785  0.494  0.133  1.0
  I  I11  1  0.215  0.506  0.133  1.0
  I  I12  1  0.994  0.715  0.633  1.0
  I  I13  1  0.494  0.215  0.867  1.0
  I  I14  1  0.715  0.006  0.367  1.0
  I  I15  1  0.285  0.994  0.367  1.0
  O  O16  1  0.099  0.196  0.419  1.0
  O  O17  1  0.804  0.099  0.581  1.0
  O  O18  1  0.599  0.696  0.081  1.0
  O  O19  1  0.401  0.304  0.081  1.0
  O  O20  1  0.196  0.901  0.581  1.0
  O  O21  1  0.696  0.401  0.919  1.0
  O  O22  1  0.901  0.804  0.419  1.0
  O  O23  1  0.633  0.918  0.801  1.0
  O  O24  1  0.867  0.582  0.699  1.0
  O  O25  1  0.082  0.633  0.199  1.0
  O  O26  1  0.918  0.367  0.199  1.0
  O  O27  1  0.133  0.418  0.699  1.0
  O  O28  1  0.961  0.836  0.851  1.0
  O  O29  1  0.418  0.867  0.301  1.0
  O  O30  1  0.582  0.133  0.301  1.0
  O  O31  1  0.367  0.082  0.801  1.0
  O  O32  1  0.461  0.336  0.649  1.0
  O  O33  1  0.336  0.539  0.351  1.0
  O  O34  1  0.664  0.461  0.351  1.0
  O  O35  1  0.039  0.164  0.851  1.0
  O  O36  1  0.539  0.664  0.649  1.0
  O  O37  1  0.164  0.961  0.149  1.0
  O  O38  1  0.836  0.039  0.149  1.0
  O  O39  1  0.304  0.599  0.919  1.0
[/CIF]
.
The crystal structure described by LiIO3 crystallizes in the tetragonal P4_2/n space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing LiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_LiIO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.578
_cell_length_b   9.578
_cell_length_c   6.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   567.169
_cell_formula_units_Z   8
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  0.987  0.175  0.152  1.0
  Li  Li1  1  0.675  0.513  0.652  1.0
  Li  Li2  1  0.325  0.487  0.652  1.0
  Li  Li3  1  0.013  0.825  0.152  1.0
  Li  Li4  1  0.513  0.325  0.348  1.0
  Li  Li5  1  0.825  0.987  0.848  1.0
  Li  Li6  1  0.175  0.013  0.848  1.0
  Li  Li7  1  0.487  0.675  0.348  1.0
  I  I8  1  0.506  0.785  0.867  1.0
  I  I9  1  0.006  0.285  0.633  1.0
  I  I10  1  0.785  0.494  0.133  1.0
  I  I11  1  0.215  0.506  0.133  1.0
  I  I12  1  0.994  0.715  0.633  1.0
  I  I13  1  0.494  0.215  0.867  1.0
  I  I14  1  0.715  0.006  0.367  1.0
  I  I15  1  0.285  0.994  0.367  1.0
  O  O16  1  0.099  0.196  0.419  1.0
  O  O17  1  0.804  0.099  0.581  1.0
  O  O18  1  0.599  0.696  0.081  1.0
  O  O19  1  0.401  0.304  0.081  1.0
  O  O20  1  0.196  0.901  0.581  1.0
  O  O21  1  0.696  0.401  0.919  1.0
  O  O22  1  0.901  0.804  0.419  1.0
  O  O23  1  0.633  0.918  0.801  1.0
  O  O24  1  0.867  0.582  0.699  1.0
  O  O25  1  0.082  0.633  0.199  1.0
  O  O26  1  0.918  0.367  0.199  1.0
  O  O27  1  0.133  0.418  0.699  1.0
  O  O28  1  0.961  0.836  0.851  1.0
  O  O29  1  0.418  0.867  0.301  1.0
  O  O30  1  0.582  0.133  0.301  1.0
  O  O31  1  0.367  0.082  0.801  1.0
  O  O32  1  0.461  0.336  0.649  1.0
  O  O33  1  0.336  0.539  0.351  1.0
  O  O34  1  0.664  0.461  0.351  1.0
  O  O35  1  0.039  0.164  0.851  1.0
  O  O36  1  0.539  0.664  0.649  1.0
  O  O37  1  0.164  0.961  0.149  1.0
  O  O38  1  0.836  0.039  0.149  1.0
  O  O39  1  0.304  0.599  0.919  1.0
[/CIF]
.