The structure described by Li3Mn4O8 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are five 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(1)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with four equivalent O(4)LiMn4 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, and edges with two equivalent O(3)Li3Mn2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with two equivalent O(4)LiMn4 square pyramids, corners with three equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2 square pyramids, and edges with two equivalent O(1)LiMn4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form OLi3Mn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with two equivalent O(4)LiMn4 square pyramids, corners with three equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, and edges with two equivalent O(1)LiMn4 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(2), one Mn(3), one Mn(4), and one Mn(5) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(4)LiMn4 square pyramid, corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with four equivalent O(1)LiMn4 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li2Mn3 square pyramids, and edges with two equivalent O(7)Li3Mn2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Mn(2), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with four equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(1)LiMn4 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(5) atom to form distorted OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with four equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(1)LiMn4 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Li(5), one Mn(2), and one Mn(4) atom to form OLi3Mn2 square pyramids that share corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with two equivalent O(1)LiMn4 square pyramids, corners with three equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li2Mn3 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with two equivalent O(1)LiMn4 square pyramids, corners with three equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(7)Li3Mn2 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.092
_cell_length_c   8.099
_cell_angle_alpha   90.357
_cell_angle_beta   90.405
_cell_angle_gamma   93.058
_symmetry_Int_Tables_number   1
_cell_volume   299.147
_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  0.261  0.739  0.750  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.739  0.261  0.250  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.250  0.750  0.250  1.0
  Mn  Mn8  1  0.247  0.250  0.251  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  Mn  Mn10  1  0.750  0.753  0.250  1.0
  Mn  Mn11  1  0.250  0.247  0.750  1.0
  Mn  Mn12  1  0.753  0.750  0.749  1.0
  Mn  Mn13  1  0.750  0.250  0.750  1.0
  O  O14  1  0.982  0.496  0.762  1.0
  O  O15  1  0.219  0.282  0.994  1.0
  O  O16  1  0.229  0.730  0.011  1.0
  O  O17  1  0.481  0.995  0.261  1.0
  O  O18  1  0.514  0.469  0.751  1.0
  O  O19  1  0.781  0.718  0.006  1.0
  O  O20  1  0.771  0.270  0.989  1.0
  O  O21  1  0.019  0.964  0.251  1.0
  O  O22  1  0.018  0.504  0.238  1.0
  O  O23  1  0.272  0.770  0.490  1.0
  O  O24  1  0.279  0.218  0.507  1.0
  O  O25  1  0.486  0.531  0.249  1.0
  O  O26  1  0.728  0.230  0.510  1.0
  O  O27  1  0.721  0.782  0.493  1.0
  O  O28  1  0.981  0.036  0.749  1.0
  O  O29  1  0.519  0.005  0.739  1.0
[/CIF]
.
The structure described by Li3Mn4O8 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are five 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(1)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with four equivalent O(4)LiMn4 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, and edges with two equivalent O(3)Li3Mn2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with two equivalent O(4)LiMn4 square pyramids, corners with three equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2 square pyramids, and edges with two equivalent O(1)LiMn4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form OLi3Mn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with two equivalent O(4)LiMn4 square pyramids, corners with three equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, and edges with two equivalent O(1)LiMn4 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(2), one Mn(3), one Mn(4), and one Mn(5) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(4)LiMn4 square pyramid, corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with four equivalent O(1)LiMn4 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li2Mn3 square pyramids, and edges with two equivalent O(7)Li3Mn2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Mn(2), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with four equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(1)LiMn4 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(5) atom to form distorted OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with four equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(3)Li3Mn2 square pyramids, edges with two equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(1)LiMn4 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Li(5), one Mn(2), and one Mn(4) atom to form OLi3Mn2 square pyramids that share corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(3)Li3Mn2 square pyramids, corners with two equivalent O(1)LiMn4 square pyramids, corners with three equivalent O(7)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li2Mn3 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li3Mn2 square pyramids, corners with two equivalent O(1)LiMn4 square pyramids, corners with three equivalent O(8)Li2Mn3 square pyramids, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(7)Li3Mn2 square pyramids, and edges with two equivalent O(4)LiMn4 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.092
_cell_length_c   8.099
_cell_angle_alpha   90.357
_cell_angle_beta   90.405
_cell_angle_gamma   93.058
_symmetry_Int_Tables_number   1
_cell_volume   299.147
_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  0.261  0.739  0.750  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.739  0.261  0.250  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.250  0.750  0.250  1.0
  Mn  Mn8  1  0.247  0.250  0.251  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  Mn  Mn10  1  0.750  0.753  0.250  1.0
  Mn  Mn11  1  0.250  0.247  0.750  1.0
  Mn  Mn12  1  0.753  0.750  0.749  1.0
  Mn  Mn13  1  0.750  0.250  0.750  1.0
  O  O14  1  0.982  0.496  0.762  1.0
  O  O15  1  0.219  0.282  0.994  1.0
  O  O16  1  0.229  0.730  0.011  1.0
  O  O17  1  0.481  0.995  0.261  1.0
  O  O18  1  0.514  0.469  0.751  1.0
  O  O19  1  0.781  0.718  0.006  1.0
  O  O20  1  0.771  0.270  0.989  1.0
  O  O21  1  0.019  0.964  0.251  1.0
  O  O22  1  0.018  0.504  0.238  1.0
  O  O23  1  0.272  0.770  0.490  1.0
  O  O24  1  0.279  0.218  0.507  1.0
  O  O25  1  0.486  0.531  0.249  1.0
  O  O26  1  0.728  0.230  0.510  1.0
  O  O27  1  0.721  0.782  0.493  1.0
  O  O28  1  0.981  0.036  0.749  1.0
  O  O29  1  0.519  0.005  0.739  1.0
[/CIF]
.