The material structure described by LiIO3 is Germanium disuphide-derived structured and crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(2) and one I(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), 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   9.977
_cell_length_b   9.977
_cell_length_c   6.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.130
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.750  0.750  0.250  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.250  0.250  0.250  1.0
  Li  Li5  1  0.750  0.250  0.750  1.0
  Li  Li6  1  0.250  0.750  0.750  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  I  I8  1  0.716  0.011  0.146  1.0
  I  I9  1  0.216  0.511  0.354  1.0
  I  I10  1  0.284  0.989  0.146  1.0
  I  I11  1  0.784  0.489  0.354  1.0
  I  I12  1  0.011  0.284  0.854  1.0
  I  I13  1  0.511  0.784  0.646  1.0
  I  I14  1  0.489  0.216  0.646  1.0
  I  I15  1  0.989  0.716  0.854  1.0
  O  O16  1  0.192  0.080  0.952  1.0
  O  O17  1  0.920  0.192  0.048  1.0
  O  O18  1  0.121  0.596  0.794  1.0
  O  O19  1  0.621  0.096  0.706  1.0
  O  O20  1  0.971  0.168  0.656  1.0
  O  O21  1  0.692  0.580  0.548  1.0
  O  O22  1  0.471  0.668  0.844  1.0
  O  O23  1  0.832  0.971  0.344  1.0
  O  O24  1  0.529  0.332  0.844  1.0
  O  O25  1  0.379  0.904  0.706  1.0
  O  O26  1  0.029  0.832  0.656  1.0
  O  O27  1  0.080  0.808  0.048  1.0
  O  O28  1  0.404  0.121  0.206  1.0
  O  O29  1  0.596  0.879  0.206  1.0
  O  O30  1  0.420  0.692  0.452  1.0
  O  O31  1  0.168  0.029  0.344  1.0
  O  O32  1  0.096  0.379  0.294  1.0
  O  O33  1  0.332  0.471  0.156  1.0
  O  O34  1  0.879  0.404  0.794  1.0
  O  O35  1  0.808  0.920  0.952  1.0
  O  O36  1  0.668  0.529  0.156  1.0
  O  O37  1  0.308  0.420  0.548  1.0
  O  O38  1  0.580  0.308  0.452  1.0
  O  O39  1  0.904  0.621  0.294  1.0
[/CIF]
.
The material structure described by LiIO3 is Germanium disuphide-derived structured and crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(2) and one I(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), 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   9.977
_cell_length_b   9.977
_cell_length_c   6.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.130
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.750  0.750  0.250  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.250  0.250  0.250  1.0
  Li  Li5  1  0.750  0.250  0.750  1.0
  Li  Li6  1  0.250  0.750  0.750  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  I  I8  1  0.716  0.011  0.146  1.0
  I  I9  1  0.216  0.511  0.354  1.0
  I  I10  1  0.284  0.989  0.146  1.0
  I  I11  1  0.784  0.489  0.354  1.0
  I  I12  1  0.011  0.284  0.854  1.0
  I  I13  1  0.511  0.784  0.646  1.0
  I  I14  1  0.489  0.216  0.646  1.0
  I  I15  1  0.989  0.716  0.854  1.0
  O  O16  1  0.192  0.080  0.952  1.0
  O  O17  1  0.920  0.192  0.048  1.0
  O  O18  1  0.121  0.596  0.794  1.0
  O  O19  1  0.621  0.096  0.706  1.0
  O  O20  1  0.971  0.168  0.656  1.0
  O  O21  1  0.692  0.580  0.548  1.0
  O  O22  1  0.471  0.668  0.844  1.0
  O  O23  1  0.832  0.971  0.344  1.0
  O  O24  1  0.529  0.332  0.844  1.0
  O  O25  1  0.379  0.904  0.706  1.0
  O  O26  1  0.029  0.832  0.656  1.0
  O  O27  1  0.080  0.808  0.048  1.0
  O  O28  1  0.404  0.121  0.206  1.0
  O  O29  1  0.596  0.879  0.206  1.0
  O  O30  1  0.420  0.692  0.452  1.0
  O  O31  1  0.168  0.029  0.344  1.0
  O  O32  1  0.096  0.379  0.294  1.0
  O  O33  1  0.332  0.471  0.156  1.0
  O  O34  1  0.879  0.404  0.794  1.0
  O  O35  1  0.808  0.920  0.952  1.0
  O  O36  1  0.668  0.529  0.156  1.0
  O  O37  1  0.308  0.420  0.548  1.0
  O  O38  1  0.580  0.308  0.452  1.0
  O  O39  1  0.904  0.621  0.294  1.0
[/CIF]
.