The crystal structure described by Li3Mn3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-71°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(2)Li2Mn2 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, corners with two equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(2)Li2Mn2 tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(2)Li2Mn2 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, and edges with three equivalent O(2)Li2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent O(2)Li2Mn2 tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li3Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.789
_cell_length_c   9.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.607
_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  0.333  0.667  0.505  1.0
  Li  Li1  1  0.333  0.667  0.890  1.0
  Li  Li2  1  0.000  0.000  0.997  1.0
  Li  Li3  1  0.000  0.000  0.497  1.0
  Li  Li4  1  0.667  0.333  0.005  1.0
  Li  Li5  1  0.667  0.333  0.390  1.0
  Mn  Mn6  1  0.167  0.833  0.214  1.0
  Mn  Mn7  1  0.167  0.335  0.214  1.0
  Mn  Mn8  1  0.665  0.833  0.214  1.0
  Mn  Mn9  1  0.335  0.167  0.714  1.0
  Mn  Mn10  1  0.833  0.665  0.714  1.0
  Mn  Mn11  1  0.833  0.167  0.714  1.0
  O  O12  1  0.155  0.845  0.612  1.0
  O  O13  1  0.031  0.515  0.320  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.314  1.0
  O  O16  1  0.000  0.000  0.814  1.0
  O  O17  1  0.155  0.310  0.612  1.0
  O  O18  1  0.485  0.969  0.320  1.0
  O  O19  1  0.485  0.515  0.320  1.0
  O  O20  1  0.310  0.155  0.112  1.0
  O  O21  1  0.690  0.845  0.612  1.0
  O  O22  1  0.515  0.485  0.820  1.0
  O  O23  1  0.515  0.031  0.820  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.845  0.690  0.112  1.0
  O  O26  1  0.969  0.485  0.820  1.0
  O  O27  1  0.845  0.155  0.112  1.0
[/CIF]
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The crystal structure described by Li3Mn3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-71°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(2)Li2Mn2 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, corners with two equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(2)Li2Mn2 tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(2)Li2Mn2 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, and edges with three equivalent O(2)Li2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent O(2)Li2Mn2 tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li3Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.789
_cell_length_c   9.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.607
_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  0.333  0.667  0.505  1.0
  Li  Li1  1  0.333  0.667  0.890  1.0
  Li  Li2  1  0.000  0.000  0.997  1.0
  Li  Li3  1  0.000  0.000  0.497  1.0
  Li  Li4  1  0.667  0.333  0.005  1.0
  Li  Li5  1  0.667  0.333  0.390  1.0
  Mn  Mn6  1  0.167  0.833  0.214  1.0
  Mn  Mn7  1  0.167  0.335  0.214  1.0
  Mn  Mn8  1  0.665  0.833  0.214  1.0
  Mn  Mn9  1  0.335  0.167  0.714  1.0
  Mn  Mn10  1  0.833  0.665  0.714  1.0
  Mn  Mn11  1  0.833  0.167  0.714  1.0
  O  O12  1  0.155  0.845  0.612  1.0
  O  O13  1  0.031  0.515  0.320  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.314  1.0
  O  O16  1  0.000  0.000  0.814  1.0
  O  O17  1  0.155  0.310  0.612  1.0
  O  O18  1  0.485  0.969  0.320  1.0
  O  O19  1  0.485  0.515  0.320  1.0
  O  O20  1  0.310  0.155  0.112  1.0
  O  O21  1  0.690  0.845  0.612  1.0
  O  O22  1  0.515  0.485  0.820  1.0
  O  O23  1  0.515  0.031  0.820  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.845  0.690  0.112  1.0
  O  O26  1  0.969  0.485  0.820  1.0
  O  O27  1  0.845  0.155  0.112  1.0
[/CIF]
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