The material described by Li3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)Li2Mn2 trigonal pyramids, and edges with three equivalent O(2)Li2Mn2 trigonal pyramids. 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 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)Li2Mn2 trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)Li2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.899
_cell_length_c   5.899
_cell_angle_alpha   58.974
_cell_angle_beta   58.974
_cell_angle_gamma   58.974
_symmetry_Int_Tables_number   1
_cell_volume   141.745
_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  0.004  0.004  0.004  1.0
  Li  Li1  1  0.246  0.246  0.246  1.0
  Li  Li2  1  0.625  0.625  0.625  1.0
  Mn  Mn3  1  0.125  0.625  0.625  1.0
  Mn  Mn4  1  0.625  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  O  O6  1  0.387  0.387  0.387  1.0
  O  O7  1  0.376  0.376  0.834  1.0
  O  O8  1  0.376  0.834  0.376  1.0
  O  O9  1  0.834  0.376  0.376  1.0
  O  O10  1  0.416  0.874  0.874  1.0
  O  O11  1  0.874  0.874  0.416  1.0
  O  O12  1  0.874  0.416  0.874  1.0
  O  O13  1  0.863  0.863  0.863  1.0
[/CIF]
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The material described by Li3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)Li2Mn2 trigonal pyramids, and edges with three equivalent O(2)Li2Mn2 trigonal pyramids. 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 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)Li2Mn2 trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)Li2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.899
_cell_length_c   5.899
_cell_angle_alpha   58.974
_cell_angle_beta   58.974
_cell_angle_gamma   58.974
_symmetry_Int_Tables_number   1
_cell_volume   141.745
_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  0.004  0.004  0.004  1.0
  Li  Li1  1  0.246  0.246  0.246  1.0
  Li  Li2  1  0.625  0.625  0.625  1.0
  Mn  Mn3  1  0.125  0.625  0.625  1.0
  Mn  Mn4  1  0.625  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  O  O6  1  0.387  0.387  0.387  1.0
  O  O7  1  0.376  0.376  0.834  1.0
  O  O8  1  0.376  0.834  0.376  1.0
  O  O9  1  0.834  0.376  0.376  1.0
  O  O10  1  0.416  0.874  0.874  1.0
  O  O11  1  0.874  0.874  0.416  1.0
  O  O12  1  0.874  0.416  0.874  1.0
  O  O13  1  0.863  0.863  0.863  1.0
[/CIF]
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