The material described by LiIO3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 120 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 distorted trigonal non-coplanar 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   5.181
_cell_length_b   5.803
_cell_length_c   9.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.603
_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  0.975  0.416  0.481  1.0
  Li  Li1  1  0.975  0.084  0.981  1.0
  Li  Li2  1  0.475  0.584  0.519  1.0
  Li  Li3  1  0.475  0.916  0.019  1.0
  I  I4  1  0.514  0.425  0.182  1.0
  I  I5  1  0.014  0.575  0.818  1.0
  I  I6  1  0.514  0.075  0.682  1.0
  I  I7  1  0.014  0.925  0.318  1.0
  O  O8  1  0.680  0.471  0.349  1.0
  O  O9  1  0.173  0.146  0.423  1.0
  O  O10  1  0.180  0.971  0.151  1.0
  O  O11  1  0.673  0.854  0.577  1.0
  O  O12  1  0.673  0.646  0.077  1.0
  O  O13  1  0.180  0.529  0.651  1.0
  O  O14  1  0.191  0.673  0.376  1.0
  O  O15  1  0.691  0.173  0.124  1.0
  O  O16  1  0.691  0.327  0.624  1.0
  O  O17  1  0.191  0.827  0.876  1.0
  O  O18  1  0.680  0.029  0.849  1.0
  O  O19  1  0.173  0.354  0.923  1.0
[/CIF]
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The material described by LiIO3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 120 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 distorted trigonal non-coplanar 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   5.181
_cell_length_b   5.803
_cell_length_c   9.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.603
_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  0.975  0.416  0.481  1.0
  Li  Li1  1  0.975  0.084  0.981  1.0
  Li  Li2  1  0.475  0.584  0.519  1.0
  Li  Li3  1  0.475  0.916  0.019  1.0
  I  I4  1  0.514  0.425  0.182  1.0
  I  I5  1  0.014  0.575  0.818  1.0
  I  I6  1  0.514  0.075  0.682  1.0
  I  I7  1  0.014  0.925  0.318  1.0
  O  O8  1  0.680  0.471  0.349  1.0
  O  O9  1  0.173  0.146  0.423  1.0
  O  O10  1  0.180  0.971  0.151  1.0
  O  O11  1  0.673  0.854  0.577  1.0
  O  O12  1  0.673  0.646  0.077  1.0
  O  O13  1  0.180  0.529  0.651  1.0
  O  O14  1  0.191  0.673  0.376  1.0
  O  O15  1  0.691  0.173  0.124  1.0
  O  O16  1  0.691  0.327  0.624  1.0
  O  O17  1  0.191  0.827  0.876  1.0
  O  O18  1  0.680  0.029  0.849  1.0
  O  O19  1  0.173  0.354  0.923  1.0
[/CIF]
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