The structure described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(3)O5 square pyramid,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 38-55°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. In the second Mn site, Mn(2) 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 four equivalent Li(1)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the third O site, O(1) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(2) atoms. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(4), and two equivalent Mn(1) atoms. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(4), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.906
_cell_length_c   10.015
_cell_angle_alpha   85.717
_cell_angle_beta   85.717
_cell_angle_gamma   57.900
_symmetry_Int_Tables_number   1
_cell_volume   294.846
_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  0.029  0.497  0.750  1.0
  Li  Li1  1  0.971  0.503  0.250  1.0
  Li  Li2  1  0.497  0.029  0.750  1.0
  Li  Li3  1  0.503  0.971  0.250  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.500  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  Mn  Mn10  1  0.528  0.528  0.769  1.0
  Mn  Mn11  1  0.472  0.472  0.231  1.0
  Mn  Mn12  1  0.999  0.999  0.722  1.0
  Mn  Mn13  1  0.001  0.001  0.278  1.0
  O  O14  1  0.314  0.314  0.112  1.0
  O  O15  1  0.325  0.325  0.599  1.0
  O  O16  1  0.819  0.819  0.105  1.0
  O  O17  1  0.829  0.829  0.600  1.0
  O  O18  1  0.832  0.317  0.156  1.0
  O  O19  1  0.839  0.358  0.639  1.0
  O  O20  1  0.317  0.832  0.156  1.0
  O  O21  1  0.358  0.839  0.639  1.0
  O  O22  1  0.686  0.686  0.888  1.0
  O  O23  1  0.675  0.675  0.401  1.0
  O  O24  1  0.181  0.181  0.895  1.0
  O  O25  1  0.171  0.171  0.400  1.0
  O  O26  1  0.168  0.683  0.844  1.0
  O  O27  1  0.161  0.642  0.361  1.0
  O  O28  1  0.683  0.168  0.844  1.0
  O  O29  1  0.642  0.161  0.361  1.0
[/CIF]
.
The structure described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(3)O5 square pyramid,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 38-55°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with eight equivalent Li(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. In the second Mn site, Mn(2) 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 four equivalent Li(1)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-77°. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the third O site, O(1) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(2) atoms. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(4), and two equivalent Mn(1) atoms. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(4), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.906
_cell_length_c   10.015
_cell_angle_alpha   85.717
_cell_angle_beta   85.717
_cell_angle_gamma   57.900
_symmetry_Int_Tables_number   1
_cell_volume   294.846
_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  0.029  0.497  0.750  1.0
  Li  Li1  1  0.971  0.503  0.250  1.0
  Li  Li2  1  0.497  0.029  0.750  1.0
  Li  Li3  1  0.503  0.971  0.250  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.500  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  Mn  Mn10  1  0.528  0.528  0.769  1.0
  Mn  Mn11  1  0.472  0.472  0.231  1.0
  Mn  Mn12  1  0.999  0.999  0.722  1.0
  Mn  Mn13  1  0.001  0.001  0.278  1.0
  O  O14  1  0.314  0.314  0.112  1.0
  O  O15  1  0.325  0.325  0.599  1.0
  O  O16  1  0.819  0.819  0.105  1.0
  O  O17  1  0.829  0.829  0.600  1.0
  O  O18  1  0.832  0.317  0.156  1.0
  O  O19  1  0.839  0.358  0.639  1.0
  O  O20  1  0.317  0.832  0.156  1.0
  O  O21  1  0.358  0.839  0.639  1.0
  O  O22  1  0.686  0.686  0.888  1.0
  O  O23  1  0.675  0.675  0.401  1.0
  O  O24  1  0.181  0.181  0.895  1.0
  O  O25  1  0.171  0.171  0.400  1.0
  O  O26  1  0.168  0.683  0.844  1.0
  O  O27  1  0.161  0.642  0.361  1.0
  O  O28  1  0.683  0.168  0.844  1.0
  O  O29  1  0.642  0.161  0.361  1.0
[/CIF]
.