The crystal structure described by Li5Mn4O8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-84°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, corners with three equivalent Li(2)O5 square pyramids, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the second Mn site, Mn(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms to form edge-sharing OLi3Mn3 octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.328
_cell_length_b   6.328
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.346
_symmetry_Int_Tables_number   1
_cell_volume   329.483
_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  0.875  0.687  0.061  1.0
  Li  Li1  1  0.158  0.842  0.274  1.0
  Li  Li2  1  0.293  0.707  0.059  1.0
  Li  Li3  1  0.313  0.125  0.061  1.0
  Li  Li4  1  0.687  0.875  0.561  1.0
  Li  Li5  1  0.842  0.158  0.773  1.0
  Li  Li6  1  0.125  0.313  0.561  1.0
  Li  Li7  1  0.707  0.293  0.559  1.0
  Li  Li8  1  0.473  0.527  0.981  1.0
  Li  Li9  1  0.527  0.473  0.481  1.0
  Mn  Mn10  1  0.180  0.820  0.527  1.0
  Mn  Mn11  1  0.820  0.180  0.027  1.0
  Mn  Mn12  1  0.323  0.677  0.787  1.0
  Mn  Mn13  1  0.831  0.671  0.785  1.0
  Mn  Mn14  1  0.329  0.169  0.785  1.0
  Mn  Mn15  1  0.671  0.831  0.285  1.0
  Mn  Mn16  1  0.169  0.329  0.285  1.0
  Mn  Mn17  1  0.677  0.323  0.287  1.0
  O  O18  1  0.370  0.630  0.407  1.0
  O  O19  1  0.020  0.500  0.666  1.0
  O  O20  1  0.850  0.624  0.405  1.0
  O  O21  1  0.137  0.863  0.904  1.0
  O  O22  1  0.500  0.980  0.666  1.0
  O  O23  1  0.014  0.986  0.672  1.0
  O  O24  1  0.624  0.850  0.905  1.0
  O  O25  1  0.376  0.150  0.405  1.0
  O  O26  1  0.986  0.014  0.172  1.0
  O  O27  1  0.500  0.020  0.166  1.0
  O  O28  1  0.863  0.137  0.404  1.0
  O  O29  1  0.150  0.376  0.905  1.0
  O  O30  1  0.980  0.500  0.166  1.0
  O  O31  1  0.630  0.370  0.907  1.0
  O  O32  1  0.482  0.518  0.171  1.0
  O  O33  1  0.518  0.482  0.671  1.0
[/CIF]
.
The crystal structure described by Li5Mn4O8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-84°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, corners with three equivalent Li(2)O5 square pyramids, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the second Mn site, Mn(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms to form edge-sharing OLi3Mn3 octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.328
_cell_length_b   6.328
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.346
_symmetry_Int_Tables_number   1
_cell_volume   329.483
_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  0.875  0.687  0.061  1.0
  Li  Li1  1  0.158  0.842  0.274  1.0
  Li  Li2  1  0.293  0.707  0.059  1.0
  Li  Li3  1  0.313  0.125  0.061  1.0
  Li  Li4  1  0.687  0.875  0.561  1.0
  Li  Li5  1  0.842  0.158  0.773  1.0
  Li  Li6  1  0.125  0.313  0.561  1.0
  Li  Li7  1  0.707  0.293  0.559  1.0
  Li  Li8  1  0.473  0.527  0.981  1.0
  Li  Li9  1  0.527  0.473  0.481  1.0
  Mn  Mn10  1  0.180  0.820  0.527  1.0
  Mn  Mn11  1  0.820  0.180  0.027  1.0
  Mn  Mn12  1  0.323  0.677  0.787  1.0
  Mn  Mn13  1  0.831  0.671  0.785  1.0
  Mn  Mn14  1  0.329  0.169  0.785  1.0
  Mn  Mn15  1  0.671  0.831  0.285  1.0
  Mn  Mn16  1  0.169  0.329  0.285  1.0
  Mn  Mn17  1  0.677  0.323  0.287  1.0
  O  O18  1  0.370  0.630  0.407  1.0
  O  O19  1  0.020  0.500  0.666  1.0
  O  O20  1  0.850  0.624  0.405  1.0
  O  O21  1  0.137  0.863  0.904  1.0
  O  O22  1  0.500  0.980  0.666  1.0
  O  O23  1  0.014  0.986  0.672  1.0
  O  O24  1  0.624  0.850  0.905  1.0
  O  O25  1  0.376  0.150  0.405  1.0
  O  O26  1  0.986  0.014  0.172  1.0
  O  O27  1  0.500  0.020  0.166  1.0
  O  O28  1  0.863  0.137  0.404  1.0
  O  O29  1  0.150  0.376  0.905  1.0
  O  O30  1  0.980  0.500  0.166  1.0
  O  O31  1  0.630  0.370  0.907  1.0
  O  O32  1  0.482  0.518  0.171  1.0
  O  O33  1  0.518  0.482  0.671  1.0
[/CIF]
.