The compound described by Li4Mn3O8 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(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine equivalent O(2)Li3Mn2 trigonal bipyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(2)Li3Mn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with six equivalent O(2)Li3Mn2 trigonal bipyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, edges with six equivalent O(2)Li3Mn2 trigonal bipyramids, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_Li4Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   6.077
_cell_angle_alpha   56.460
_cell_angle_beta   56.460
_cell_angle_gamma   56.460
_symmetry_Int_Tables_number   1
_cell_volume   145.721
_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  0.358  0.358  0.358  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.642  0.642  0.642  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.233  0.233  0.233  1.0
  O  O8  1  0.219  0.744  0.744  1.0
  O  O9  1  0.744  0.744  0.219  1.0
  O  O10  1  0.744  0.219  0.744  1.0
  O  O11  1  0.767  0.767  0.767  1.0
  O  O12  1  0.781  0.256  0.256  1.0
  O  O13  1  0.256  0.256  0.781  1.0
  O  O14  1  0.256  0.781  0.256  1.0
[/CIF]
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The compound described by Li4Mn3O8 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(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine equivalent O(2)Li3Mn2 trigonal bipyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(2)Li3Mn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with six equivalent O(2)Li3Mn2 trigonal bipyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, edges with six equivalent O(2)Li3Mn2 trigonal bipyramids, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_Li4Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   6.077
_cell_angle_alpha   56.460
_cell_angle_beta   56.460
_cell_angle_gamma   56.460
_symmetry_Int_Tables_number   1
_cell_volume   145.721
_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  0.358  0.358  0.358  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.642  0.642  0.642  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.233  0.233  0.233  1.0
  O  O8  1  0.219  0.744  0.744  1.0
  O  O9  1  0.744  0.744  0.219  1.0
  O  O10  1  0.744  0.219  0.744  1.0
  O  O11  1  0.767  0.767  0.767  1.0
  O  O12  1  0.781  0.256  0.256  1.0
  O  O13  1  0.256  0.256  0.781  1.0
  O  O14  1  0.256  0.781  0.256  1.0
[/CIF]
.