The structure described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with six equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, edges with six equivalent O(1)Li3Mo2 square pyramids, and  an edgeedge with one O(2)LiMo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mo(1) atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, and edges with three equivalent O(1)Li3Mo2 square pyramids. is represented by the CIF card [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.311
_cell_length_b   6.311
_cell_length_c   6.311
_cell_angle_alpha   58.470
_cell_angle_beta   58.470
_cell_angle_gamma   58.470
_symmetry_Int_Tables_number   1
_cell_volume   171.513
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.361  0.361  0.361  1.0
  Li  Li2  1  0.639  0.639  0.639  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.742  0.742  0.231  1.0
  O  O8  1  0.742  0.231  0.742  1.0
  O  O9  1  0.769  0.258  0.258  1.0
  O  O10  1  0.763  0.763  0.763  1.0
  O  O11  1  0.258  0.769  0.258  1.0
  O  O12  1  0.237  0.237  0.237  1.0
  O  O13  1  0.258  0.258  0.769  1.0
  O  O14  1  0.231  0.742  0.742  1.0
[/CIF]
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The structure described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with six equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, edges with six equivalent O(1)Li3Mo2 square pyramids, and  an edgeedge with one O(2)LiMo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mo(1) atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, and edges with three equivalent O(1)Li3Mo2 square pyramids. is represented by the CIF card [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.311
_cell_length_b   6.311
_cell_length_c   6.311
_cell_angle_alpha   58.470
_cell_angle_beta   58.470
_cell_angle_gamma   58.470
_symmetry_Int_Tables_number   1
_cell_volume   171.513
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.361  0.361  0.361  1.0
  Li  Li2  1  0.639  0.639  0.639  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.742  0.742  0.231  1.0
  O  O8  1  0.742  0.231  0.742  1.0
  O  O9  1  0.769  0.258  0.258  1.0
  O  O10  1  0.763  0.763  0.763  1.0
  O  O11  1  0.258  0.769  0.258  1.0
  O  O12  1  0.237  0.237  0.237  1.0
  O  O13  1  0.258  0.258  0.769  1.0
  O  O14  1  0.231  0.742  0.742  1.0
[/CIF]
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