The crystal structure described by LiMoO3(IO3) crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 9°. Mo(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MoO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are six 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 linear geometry to one Li(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_LiMoIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.432
_cell_length_b   5.503
_cell_length_c   9.107
_cell_angle_alpha   72.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.231
_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  0.687  0.999  0.416  1.0
  Li  Li1  1  0.187  0.001  0.584  1.0
  Mo  Mo2  1  0.388  0.236  0.033  1.0
  Mo  Mo3  1  0.888  0.764  0.967  1.0
  I  I4  1  0.618  0.374  0.661  1.0
  I  I5  1  0.118  0.626  0.339  1.0
  O  O6  1  0.013  0.350  0.492  1.0
  O  O7  1  0.514  0.142  0.218  1.0
  O  O8  1  0.344  0.357  0.786  1.0
  O  O9  1  0.032  0.882  0.418  1.0
  O  O10  1  0.168  0.979  0.046  1.0
  O  O11  1  0.668  0.021  0.954  1.0
  O  O12  1  0.844  0.643  0.214  1.0
  O  O13  1  0.513  0.650  0.508  1.0
  O  O14  1  0.679  0.512  0.957  1.0
  O  O15  1  0.532  0.118  0.582  1.0
  O  O16  1  0.179  0.488  0.043  1.0
  O  O17  1  0.014  0.858  0.782  1.0
[/CIF]
.
The crystal structure described by LiMoO3(IO3) crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 9°. Mo(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MoO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are six 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 linear geometry to one Li(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_LiMoIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.432
_cell_length_b   5.503
_cell_length_c   9.107
_cell_angle_alpha   72.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.231
_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  0.687  0.999  0.416  1.0
  Li  Li1  1  0.187  0.001  0.584  1.0
  Mo  Mo2  1  0.388  0.236  0.033  1.0
  Mo  Mo3  1  0.888  0.764  0.967  1.0
  I  I4  1  0.618  0.374  0.661  1.0
  I  I5  1  0.118  0.626  0.339  1.0
  O  O6  1  0.013  0.350  0.492  1.0
  O  O7  1  0.514  0.142  0.218  1.0
  O  O8  1  0.344  0.357  0.786  1.0
  O  O9  1  0.032  0.882  0.418  1.0
  O  O10  1  0.168  0.979  0.046  1.0
  O  O11  1  0.668  0.021  0.954  1.0
  O  O12  1  0.844  0.643  0.214  1.0
  O  O13  1  0.513  0.650  0.508  1.0
  O  O14  1  0.679  0.512  0.957  1.0
  O  O15  1  0.532  0.118  0.582  1.0
  O  O16  1  0.179  0.488  0.043  1.0
  O  O17  1  0.014  0.858  0.782  1.0
[/CIF]
.