The crystal structure described by LiMn4O8 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Mn(3)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(7) is bonded to one Li(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(8) is bonded to one Li(1), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLiMn3 trigonal pyramids. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   9.616
_cell_length_c   13.907
_cell_angle_alpha   47.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.668
_cell_formula_units_Z   4
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  0.869  0.830  0.394  1.0
  Li  Li1  1  0.369  0.170  0.106  1.0
  Li  Li2  1  0.631  0.830  0.894  1.0
  Li  Li3  1  0.131  0.170  0.606  1.0
  Mn  Mn4  1  0.876  0.521  0.398  1.0
  Mn  Mn5  1  0.373  0.536  0.393  1.0
  Mn  Mn6  1  0.874  0.184  0.911  1.0
  Mn  Mn7  1  0.375  0.182  0.906  1.0
  Mn  Mn8  1  0.374  0.816  0.589  1.0
  Mn  Mn9  1  0.875  0.818  0.594  1.0
  Mn  Mn10  1  0.376  0.479  0.102  1.0
  Mn  Mn11  1  0.873  0.464  0.107  1.0
  Mn  Mn12  1  0.127  0.536  0.893  1.0
  Mn  Mn13  1  0.624  0.521  0.898  1.0
  Mn  Mn14  1  0.125  0.182  0.406  1.0
  Mn  Mn15  1  0.626  0.184  0.411  1.0
  Mn  Mn16  1  0.126  0.816  0.089  1.0
  Mn  Mn17  1  0.625  0.818  0.094  1.0
  Mn  Mn18  1  0.124  0.479  0.602  1.0
  Mn  Mn19  1  0.627  0.464  0.607  1.0
  O  O20  1  0.128  0.601  0.107  1.0
  O  O21  1  0.623  0.610  0.101  1.0
  O  O22  1  0.127  0.737  0.708  1.0
  O  O23  1  0.622  0.730  0.710  1.0
  O  O24  1  0.122  0.270  0.790  1.0
  O  O25  1  0.627  0.263  0.792  1.0
  O  O26  1  0.123  0.390  0.399  1.0
  O  O27  1  0.628  0.399  0.393  1.0
  O  O28  1  0.372  0.601  0.607  1.0
  O  O29  1  0.877  0.610  0.601  1.0
  O  O30  1  0.373  0.737  0.208  1.0
  O  O31  1  0.878  0.730  0.210  1.0
  O  O32  1  0.873  0.263  0.292  1.0
  O  O33  1  0.378  0.270  0.290  1.0
  O  O34  1  0.872  0.399  0.893  1.0
  O  O35  1  0.377  0.390  0.899  1.0
  O  O36  1  0.859  0.642  0.918  1.0
  O  O37  1  0.394  0.652  0.913  1.0
  O  O38  1  0.368  0.071  0.534  1.0
  O  O39  1  0.882  0.071  0.537  1.0
  O  O40  1  0.359  0.358  0.582  1.0
  O  O41  1  0.894  0.348  0.587  1.0
  O  O42  1  0.868  0.929  0.966  1.0
  O  O43  1  0.382  0.929  0.963  1.0
  O  O44  1  0.106  0.652  0.413  1.0
  O  O45  1  0.641  0.642  0.418  1.0
  O  O46  1  0.132  0.071  0.034  1.0
  O  O47  1  0.618  0.071  0.037  1.0
  O  O48  1  0.141  0.358  0.082  1.0
  O  O49  1  0.606  0.348  0.087  1.0
  O  O50  1  0.118  0.929  0.463  1.0
  O  O51  1  0.632  0.929  0.466  1.0
[/CIF]
.
The crystal structure described by LiMn4O8 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Mn(3)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-54°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(7) is bonded to one Li(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(8) is bonded to one Li(1), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLiMn3 trigonal pyramids. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   9.616
_cell_length_c   13.907
_cell_angle_alpha   47.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.668
_cell_formula_units_Z   4
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  0.869  0.830  0.394  1.0
  Li  Li1  1  0.369  0.170  0.106  1.0
  Li  Li2  1  0.631  0.830  0.894  1.0
  Li  Li3  1  0.131  0.170  0.606  1.0
  Mn  Mn4  1  0.876  0.521  0.398  1.0
  Mn  Mn5  1  0.373  0.536  0.393  1.0
  Mn  Mn6  1  0.874  0.184  0.911  1.0
  Mn  Mn7  1  0.375  0.182  0.906  1.0
  Mn  Mn8  1  0.374  0.816  0.589  1.0
  Mn  Mn9  1  0.875  0.818  0.594  1.0
  Mn  Mn10  1  0.376  0.479  0.102  1.0
  Mn  Mn11  1  0.873  0.464  0.107  1.0
  Mn  Mn12  1  0.127  0.536  0.893  1.0
  Mn  Mn13  1  0.624  0.521  0.898  1.0
  Mn  Mn14  1  0.125  0.182  0.406  1.0
  Mn  Mn15  1  0.626  0.184  0.411  1.0
  Mn  Mn16  1  0.126  0.816  0.089  1.0
  Mn  Mn17  1  0.625  0.818  0.094  1.0
  Mn  Mn18  1  0.124  0.479  0.602  1.0
  Mn  Mn19  1  0.627  0.464  0.607  1.0
  O  O20  1  0.128  0.601  0.107  1.0
  O  O21  1  0.623  0.610  0.101  1.0
  O  O22  1  0.127  0.737  0.708  1.0
  O  O23  1  0.622  0.730  0.710  1.0
  O  O24  1  0.122  0.270  0.790  1.0
  O  O25  1  0.627  0.263  0.792  1.0
  O  O26  1  0.123  0.390  0.399  1.0
  O  O27  1  0.628  0.399  0.393  1.0
  O  O28  1  0.372  0.601  0.607  1.0
  O  O29  1  0.877  0.610  0.601  1.0
  O  O30  1  0.373  0.737  0.208  1.0
  O  O31  1  0.878  0.730  0.210  1.0
  O  O32  1  0.873  0.263  0.292  1.0
  O  O33  1  0.378  0.270  0.290  1.0
  O  O34  1  0.872  0.399  0.893  1.0
  O  O35  1  0.377  0.390  0.899  1.0
  O  O36  1  0.859  0.642  0.918  1.0
  O  O37  1  0.394  0.652  0.913  1.0
  O  O38  1  0.368  0.071  0.534  1.0
  O  O39  1  0.882  0.071  0.537  1.0
  O  O40  1  0.359  0.358  0.582  1.0
  O  O41  1  0.894  0.348  0.587  1.0
  O  O42  1  0.868  0.929  0.966  1.0
  O  O43  1  0.382  0.929  0.963  1.0
  O  O44  1  0.106  0.652  0.413  1.0
  O  O45  1  0.641  0.642  0.418  1.0
  O  O46  1  0.132  0.071  0.034  1.0
  O  O47  1  0.618  0.071  0.037  1.0
  O  O48  1  0.141  0.358  0.082  1.0
  O  O49  1  0.606  0.348  0.087  1.0
  O  O50  1  0.118  0.929  0.463  1.0
  O  O51  1  0.632  0.929  0.466  1.0
[/CIF]
.