The material structure described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with six equivalent Mo(1)O6 octahedra, and  a faceface with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Li(4)O6 octahedra, corners with nine equivalent Mo(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the fourth Li site, Li(4) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O4 trigonal pyramids, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Li site, Li(5) is bonded to six equivalent O(2) 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 7°. Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and two equivalent Mo(1) atoms to form OLi3Mo2 trigonal bipyramids that share corners with three equivalent O(1)Li3Mo2 trigonal bipyramids, corners with three equivalent O(2)Li3Mo2 trigonal bipyramids,  an edgeedge with one O(3)LiMo3 tetrahedra, edges with two equivalent O(2)Li3Mo2 trigonal bipyramids, and edges with four equivalent O(1)Li3Mo2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), and two equivalent Mo(1) atoms to form OLi3Mo2 trigonal bipyramids that share corners with three equivalent O(3)LiMo3 tetrahedra, corners with three equivalent O(1)Li3Mo2 trigonal bipyramids, corners with three equivalent O(2)Li3Mo2 trigonal bipyramids, edges with two equivalent O(1)Li3Mo2 trigonal bipyramids, and edges with four equivalent O(2)Li3Mo2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2) and three equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing OLiMo3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.342
_cell_length_b   11.342
_cell_length_c   11.342
_cell_angle_alpha   29.787
_cell_angle_beta   29.787
_cell_angle_gamma   29.787
_symmetry_Int_Tables_number   1
_cell_volume   318.881
_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  0.246  0.246  0.246  1.0
  Li  Li1  1  0.174  0.174  0.174  1.0
  Li  Li2  1  0.826  0.826  0.826  1.0
  Li  Li3  1  0.685  0.685  0.685  1.0
  Li  Li4  1  0.754  0.754  0.754  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.500  0.500  0.500  1.0
  Li  Li7  1  0.315  0.315  0.315  1.0
  Mo  Mo8  1  0.714  0.268  0.268  1.0
  Mo  Mo9  1  0.732  0.732  0.286  1.0
  Mo  Mo10  1  0.268  0.714  0.268  1.0
  Mo  Mo11  1  0.286  0.732  0.732  1.0
  Mo  Mo12  1  0.732  0.286  0.732  1.0
  Mo  Mo13  1  0.268  0.268  0.714  1.0
  O  O14  1  0.622  0.113  0.113  1.0
  O  O15  1  0.620  0.620  0.129  1.0
  O  O16  1  0.887  0.378  0.887  1.0
  O  O17  1  0.113  0.113  0.622  1.0
  O  O18  1  0.884  0.884  0.884  1.0
  O  O19  1  0.380  0.380  0.871  1.0
  O  O20  1  0.129  0.620  0.620  1.0
  O  O21  1  0.380  0.871  0.380  1.0
  O  O22  1  0.628  0.628  0.628  1.0
  O  O23  1  0.116  0.116  0.116  1.0
  O  O24  1  0.887  0.887  0.378  1.0
  O  O25  1  0.871  0.380  0.380  1.0
  O  O26  1  0.378  0.887  0.887  1.0
  O  O27  1  0.113  0.622  0.113  1.0
  O  O28  1  0.372  0.372  0.372  1.0
  O  O29  1  0.620  0.129  0.620  1.0
[/CIF]
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The material structure described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with six equivalent Mo(1)O6 octahedra, and  a faceface with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Li(4)O6 octahedra, corners with nine equivalent Mo(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the fourth Li site, Li(4) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O4 trigonal pyramids, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Li site, Li(5) is bonded to six equivalent O(2) 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 7°. Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and two equivalent Mo(1) atoms to form OLi3Mo2 trigonal bipyramids that share corners with three equivalent O(1)Li3Mo2 trigonal bipyramids, corners with three equivalent O(2)Li3Mo2 trigonal bipyramids,  an edgeedge with one O(3)LiMo3 tetrahedra, edges with two equivalent O(2)Li3Mo2 trigonal bipyramids, and edges with four equivalent O(1)Li3Mo2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), and two equivalent Mo(1) atoms to form OLi3Mo2 trigonal bipyramids that share corners with three equivalent O(3)LiMo3 tetrahedra, corners with three equivalent O(1)Li3Mo2 trigonal bipyramids, corners with three equivalent O(2)Li3Mo2 trigonal bipyramids, edges with two equivalent O(1)Li3Mo2 trigonal bipyramids, and edges with four equivalent O(2)Li3Mo2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2) and three equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing OLiMo3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.342
_cell_length_b   11.342
_cell_length_c   11.342
_cell_angle_alpha   29.787
_cell_angle_beta   29.787
_cell_angle_gamma   29.787
_symmetry_Int_Tables_number   1
_cell_volume   318.881
_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  0.246  0.246  0.246  1.0
  Li  Li1  1  0.174  0.174  0.174  1.0
  Li  Li2  1  0.826  0.826  0.826  1.0
  Li  Li3  1  0.685  0.685  0.685  1.0
  Li  Li4  1  0.754  0.754  0.754  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.500  0.500  0.500  1.0
  Li  Li7  1  0.315  0.315  0.315  1.0
  Mo  Mo8  1  0.714  0.268  0.268  1.0
  Mo  Mo9  1  0.732  0.732  0.286  1.0
  Mo  Mo10  1  0.268  0.714  0.268  1.0
  Mo  Mo11  1  0.286  0.732  0.732  1.0
  Mo  Mo12  1  0.732  0.286  0.732  1.0
  Mo  Mo13  1  0.268  0.268  0.714  1.0
  O  O14  1  0.622  0.113  0.113  1.0
  O  O15  1  0.620  0.620  0.129  1.0
  O  O16  1  0.887  0.378  0.887  1.0
  O  O17  1  0.113  0.113  0.622  1.0
  O  O18  1  0.884  0.884  0.884  1.0
  O  O19  1  0.380  0.380  0.871  1.0
  O  O20  1  0.129  0.620  0.620  1.0
  O  O21  1  0.380  0.871  0.380  1.0
  O  O22  1  0.628  0.628  0.628  1.0
  O  O23  1  0.116  0.116  0.116  1.0
  O  O24  1  0.887  0.887  0.378  1.0
  O  O25  1  0.871  0.380  0.380  1.0
  O  O26  1  0.378  0.887  0.887  1.0
  O  O27  1  0.113  0.622  0.113  1.0
  O  O28  1  0.372  0.372  0.372  1.0
  O  O29  1  0.620  0.129  0.620  1.0
[/CIF]
.