The material described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O5 square pyramids, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-53°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Mn(2)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the second Mn site, Mn(2) is bonded to one O(1) and four equivalent O(3) atoms to form distorted MnO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-79°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   5.773
_cell_length_c   6.805
_cell_angle_alpha   55.280
_cell_angle_beta   55.280
_cell_angle_gamma   59.605
_symmetry_Int_Tables_number   1
_cell_volume   147.607
_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  0.768  0.232  0.000  1.0
  Li  Li1  1  0.232  0.768  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.708  0.708  0.532  1.0
  Mn  Mn6  1  0.292  0.292  0.468  1.0
  O  O7  1  0.572  0.572  0.149  1.0
  O  O8  1  0.078  0.078  0.145  1.0
  O  O9  1  0.522  0.004  0.678  1.0
  O  O10  1  0.004  0.522  0.678  1.0
  O  O11  1  0.428  0.428  0.851  1.0
  O  O12  1  0.922  0.922  0.855  1.0
  O  O13  1  0.478  0.996  0.322  1.0
  O  O14  1  0.996  0.478  0.322  1.0
[/CIF]
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The material described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O5 square pyramids, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-53°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Mn(2)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the second Mn site, Mn(2) is bonded to one O(1) and four equivalent O(3) atoms to form distorted MnO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-79°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   5.773
_cell_length_c   6.805
_cell_angle_alpha   55.280
_cell_angle_beta   55.280
_cell_angle_gamma   59.605
_symmetry_Int_Tables_number   1
_cell_volume   147.607
_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  0.768  0.232  0.000  1.0
  Li  Li1  1  0.232  0.768  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.708  0.708  0.532  1.0
  Mn  Mn6  1  0.292  0.292  0.468  1.0
  O  O7  1  0.572  0.572  0.149  1.0
  O  O8  1  0.078  0.078  0.145  1.0
  O  O9  1  0.522  0.004  0.678  1.0
  O  O10  1  0.004  0.522  0.678  1.0
  O  O11  1  0.428  0.428  0.851  1.0
  O  O12  1  0.922  0.922  0.855  1.0
  O  O13  1  0.478  0.996  0.322  1.0
  O  O14  1  0.996  0.478  0.322  1.0
[/CIF]
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