The material structure described by Li3Mn4O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Mn(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(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(8) atom. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share 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 two equivalent Mn(6)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)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. In the seventh Mn site, Mn(7) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Mn(7) atom. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.831
_cell_length_b   5.933
_cell_length_c   10.950
_cell_angle_alpha   74.215
_cell_angle_beta   89.920
_cell_angle_gamma   120.616
_symmetry_Int_Tables_number   1
_cell_volume   309.192
_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  0.250  0.000  0.250  1.0
  Li  Li1  1  0.750  1.000  0.750  1.0
  Li  Li2  1  0.333  0.144  0.038  1.0
  Li  Li3  1  0.830  0.148  0.538  1.0
  Li  Li4  1  0.167  0.856  0.462  1.0
  Li  Li5  1  0.669  0.852  0.962  1.0
  Mn  Mn6  1  0.250  0.000  0.750  1.0
  Mn  Mn7  1  0.250  0.500  0.750  1.0
  Mn  Mn8  1  0.250  0.500  0.250  1.0
  Mn  Mn9  1  0.005  0.503  0.999  1.0
  Mn  Mn10  1  0.495  0.497  0.501  1.0
  Mn  Mn11  1  0.750  1.000  0.250  1.0
  Mn  Mn12  1  0.750  0.500  0.250  1.0
  Mn  Mn13  1  0.750  0.500  0.750  1.0
  O  O14  1  0.896  0.245  0.354  1.0
  O  O15  1  0.395  0.296  0.854  1.0
  O  O16  1  0.604  0.755  0.146  1.0
  O  O17  1  0.105  0.704  0.646  1.0
  O  O18  1  0.114  0.248  0.146  1.0
  O  O19  1  0.613  0.250  0.646  1.0
  O  O20  1  0.637  0.239  0.147  1.0
  O  O21  1  0.133  0.250  0.648  1.0
  O  O22  1  0.114  0.718  0.146  1.0
  O  O23  1  0.614  0.720  0.646  1.0
  O  O24  1  0.386  0.282  0.354  1.0
  O  O25  1  0.886  0.280  0.854  1.0
  O  O26  1  0.863  0.761  0.353  1.0
  O  O27  1  0.367  0.750  0.852  1.0
  O  O28  1  0.386  0.752  0.354  1.0
  O  O29  1  0.887  0.750  0.854  1.0
[/CIF]
.
The material structure described by Li3Mn4O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Mn(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(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(8) atom. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share 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 two equivalent Mn(6)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)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. In the seventh Mn site, Mn(7) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Mn(7) atom. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.831
_cell_length_b   5.933
_cell_length_c   10.950
_cell_angle_alpha   74.215
_cell_angle_beta   89.920
_cell_angle_gamma   120.616
_symmetry_Int_Tables_number   1
_cell_volume   309.192
_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  0.250  0.000  0.250  1.0
  Li  Li1  1  0.750  1.000  0.750  1.0
  Li  Li2  1  0.333  0.144  0.038  1.0
  Li  Li3  1  0.830  0.148  0.538  1.0
  Li  Li4  1  0.167  0.856  0.462  1.0
  Li  Li5  1  0.669  0.852  0.962  1.0
  Mn  Mn6  1  0.250  0.000  0.750  1.0
  Mn  Mn7  1  0.250  0.500  0.750  1.0
  Mn  Mn8  1  0.250  0.500  0.250  1.0
  Mn  Mn9  1  0.005  0.503  0.999  1.0
  Mn  Mn10  1  0.495  0.497  0.501  1.0
  Mn  Mn11  1  0.750  1.000  0.250  1.0
  Mn  Mn12  1  0.750  0.500  0.250  1.0
  Mn  Mn13  1  0.750  0.500  0.750  1.0
  O  O14  1  0.896  0.245  0.354  1.0
  O  O15  1  0.395  0.296  0.854  1.0
  O  O16  1  0.604  0.755  0.146  1.0
  O  O17  1  0.105  0.704  0.646  1.0
  O  O18  1  0.114  0.248  0.146  1.0
  O  O19  1  0.613  0.250  0.646  1.0
  O  O20  1  0.637  0.239  0.147  1.0
  O  O21  1  0.133  0.250  0.648  1.0
  O  O22  1  0.114  0.718  0.146  1.0
  O  O23  1  0.614  0.720  0.646  1.0
  O  O24  1  0.386  0.282  0.354  1.0
  O  O25  1  0.886  0.280  0.854  1.0
  O  O26  1  0.863  0.761  0.353  1.0
  O  O27  1  0.367  0.750  0.852  1.0
  O  O28  1  0.386  0.752  0.354  1.0
  O  O29  1  0.887  0.750  0.854  1.0
[/CIF]
.