The structure described by Li5Mn4O8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(5) atoms. In the fourth Li site, Li(4) 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 LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(4), one Mn(1), and two equivalent Mn(5) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(4), one Mn(2), and two equivalent Mn(4) atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one Mn(2), and two equivalent Mn(5) atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.876
_cell_length_c   6.332
_cell_angle_alpha   116.817
_cell_angle_beta   117.294
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   165.429
_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  0.500  0.000  1.0
  Li  Li1  1  0.917  0.813  0.835  1.0
  Li  Li2  1  0.083  0.187  0.165  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.500  1.0
  Mn  Mn8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.753  0.235  0.507  1.0
  O  O10  1  0.247  0.765  0.493  1.0
  O  O11  1  0.739  0.753  0.478  1.0
  O  O12  1  0.261  0.247  0.522  1.0
  O  O13  1  0.742  0.766  0.003  1.0
  O  O14  1  0.261  0.766  0.003  1.0
  O  O15  1  0.739  0.234  0.997  1.0
  O  O16  1  0.258  0.234  0.997  1.0
[/CIF]
.
The structure described by Li5Mn4O8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(5) atoms. In the fourth Li site, Li(4) 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 LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(4), one Mn(1), and two equivalent Mn(5) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(4), one Mn(2), and two equivalent Mn(4) atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one Mn(2), and two equivalent Mn(5) atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.876
_cell_length_c   6.332
_cell_angle_alpha   116.817
_cell_angle_beta   117.294
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   165.429
_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  0.500  0.000  1.0
  Li  Li1  1  0.917  0.813  0.835  1.0
  Li  Li2  1  0.083  0.187  0.165  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.500  1.0
  Mn  Mn8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.753  0.235  0.507  1.0
  O  O10  1  0.247  0.765  0.493  1.0
  O  O11  1  0.739  0.753  0.478  1.0
  O  O12  1  0.261  0.247  0.522  1.0
  O  O13  1  0.742  0.766  0.003  1.0
  O  O14  1  0.261  0.766  0.003  1.0
  O  O15  1  0.739  0.234  0.997  1.0
  O  O16  1  0.258  0.234  0.997  1.0
[/CIF]
.