The material described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share edges with six equivalent Li(2)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, edges with four equivalent O(2)Li3Mo3 octahedra, and edges with four equivalent O(1)Li3Mo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mo(1) atoms to form OLi3Mo3 octahedra that share corners with six equivalent O(2)Li3Mo3 octahedra and edges with twelve equivalent O(1)Li3Mo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.075
_cell_length_c   6.075
_cell_angle_alpha   61.555
_cell_angle_beta   61.555
_cell_angle_gamma   61.555
_symmetry_Int_Tables_number   1
_cell_volume   164.031
_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  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.758  0.758  0.213  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.758  0.213  0.758  1.0
  O  O10  1  0.787  0.242  0.242  1.0
  O  O11  1  0.213  0.758  0.758  1.0
  O  O12  1  0.242  0.787  0.242  1.0
  O  O13  1  0.750  0.750  0.750  1.0
  O  O14  1  0.242  0.242  0.787  1.0
[/CIF]
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The material described by Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share edges with six equivalent Li(2)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, edges with four equivalent O(2)Li3Mo3 octahedra, and edges with four equivalent O(1)Li3Mo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mo(1) atoms to form OLi3Mo3 octahedra that share corners with six equivalent O(2)Li3Mo3 octahedra and edges with twelve equivalent O(1)Li3Mo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.075
_cell_length_c   6.075
_cell_angle_alpha   61.555
_cell_angle_beta   61.555
_cell_angle_gamma   61.555
_symmetry_Int_Tables_number   1
_cell_volume   164.031
_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  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.758  0.758  0.213  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.758  0.213  0.758  1.0
  O  O10  1  0.787  0.242  0.242  1.0
  O  O11  1  0.213  0.758  0.758  1.0
  O  O12  1  0.242  0.787  0.242  1.0
  O  O13  1  0.750  0.750  0.750  1.0
  O  O14  1  0.242  0.242  0.787  1.0
[/CIF]
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