The crystal structure described by LiYMo3O8 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(1) and three equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with twelve equivalent Mo(1)O6 octahedra and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 50-53°. Mo(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with four equivalent Y(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, edges with four equivalent Mo(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1) and three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Y(1), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiYMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.282
_cell_length_c   4.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.582
_cell_formula_units_Z   1
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  0.000  0.000  0.684  1.0
  Y  Y1  1  0.667  0.333  0.748  1.0
  Mo  Mo2  1  0.169  0.339  0.248  1.0
  Mo  Mo3  1  0.661  0.831  0.248  1.0
  Mo  Mo4  1  0.169  0.831  0.248  1.0
  O  O5  1  0.000  0.000  0.041  1.0
  O  O6  1  0.008  0.504  0.042  1.0
  O  O7  1  0.496  0.992  0.042  1.0
  O  O8  1  0.496  0.504  0.042  1.0
  O  O9  1  0.333  0.667  0.465  1.0
  O  O10  1  0.305  0.153  0.482  1.0
  O  O11  1  0.847  0.695  0.482  1.0
  O  O12  1  0.847  0.153  0.482  1.0
[/CIF]
.
The crystal structure described by LiYMo3O8 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(1) and three equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with twelve equivalent Mo(1)O6 octahedra and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 50-53°. Mo(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with four equivalent Y(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, edges with four equivalent Mo(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1) and three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Y(1), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiYMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.282
_cell_length_c   4.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.582
_cell_formula_units_Z   1
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  0.000  0.000  0.684  1.0
  Y  Y1  1  0.667  0.333  0.748  1.0
  Mo  Mo2  1  0.169  0.339  0.248  1.0
  Mo  Mo3  1  0.661  0.831  0.248  1.0
  Mo  Mo4  1  0.169  0.831  0.248  1.0
  O  O5  1  0.000  0.000  0.041  1.0
  O  O6  1  0.008  0.504  0.042  1.0
  O  O7  1  0.496  0.992  0.042  1.0
  O  O8  1  0.496  0.504  0.042  1.0
  O  O9  1  0.333  0.667  0.465  1.0
  O  O10  1  0.305  0.153  0.482  1.0
  O  O11  1  0.847  0.695  0.482  1.0
  O  O12  1  0.847  0.153  0.482  1.0
[/CIF]
.