The crystal structure described by LiMn2Fe3O8 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(1)LiMn2Fe trigonal pyramid, corners with two equivalent O(2)LiMnFe2 trigonal pyramids, corners with five equivalent O(4)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(1)LiMn2Fe trigonal pyramid, and edges with two equivalent O(2)LiMnFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with five equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(2)LiMnFe2 trigonal pyramid, corners with two equivalent O(1)LiMn2Fe trigonal pyramids, corners with four equivalent O(4)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)LiMnFe2 trigonal pyramid, and edges with two equivalent O(1)LiMn2Fe trigonal pyramids. In the third O site, O(3) is bonded to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted OMnFe3 tetrahedra that share  a cornercorner with one O(3)MnFe3 tetrahedra, corners with two equivalent O(4)Mn2Fe2 trigonal pyramids, corners with four equivalent O(1)LiMn2Fe trigonal pyramids, corners with five equivalent O(2)LiMnFe2 trigonal pyramids,  an edgeedge with one O(3)MnFe3 tetrahedra, and edges with two equivalent O(4)Mn2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with two equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(4)Mn2Fe2 trigonal pyramid, corners with four equivalent O(2)LiMnFe2 trigonal pyramids, corners with five equivalent O(1)LiMn2Fe trigonal pyramids, edges with two equivalent O(3)MnFe3 tetrahedra, and  an edgeedge with one O(4)Mn2Fe2 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   6.004
_cell_length_c   6.004
_cell_angle_alpha   119.675
_cell_angle_beta   119.357
_cell_angle_gamma   90.840
_symmetry_Int_Tables_number   1
_cell_volume   154.120
_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  0.368  0.868  0.500  1.0
  Mn  Mn1  1  0.256  0.502  0.754  1.0
  Mn  Mn2  1  0.749  0.502  0.246  1.0
  Fe  Fe3  1  0.749  0.996  0.247  1.0
  Fe  Fe4  1  0.749  0.501  0.753  1.0
  Fe  Fe5  1  0.129  0.129  0.000  1.0
  O  O6  1  0.509  0.283  0.775  1.0
  O  O7  1  0.509  0.734  0.225  1.0
  O  O8  1  0.503  0.731  0.772  1.0
  O  O9  1  0.959  0.731  0.228  1.0
  O  O10  1  0.541  0.269  0.272  1.0
  O  O11  1  0.997  0.269  0.728  1.0
  O  O12  1  0.992  0.267  0.275  1.0
  O  O13  1  0.992  0.717  0.725  1.0
[/CIF]
.
The crystal structure described by LiMn2Fe3O8 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(1)LiMn2Fe trigonal pyramid, corners with two equivalent O(2)LiMnFe2 trigonal pyramids, corners with five equivalent O(4)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(1)LiMn2Fe trigonal pyramid, and edges with two equivalent O(2)LiMnFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with five equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(2)LiMnFe2 trigonal pyramid, corners with two equivalent O(1)LiMn2Fe trigonal pyramids, corners with four equivalent O(4)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)LiMnFe2 trigonal pyramid, and edges with two equivalent O(1)LiMn2Fe trigonal pyramids. In the third O site, O(3) is bonded to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted OMnFe3 tetrahedra that share  a cornercorner with one O(3)MnFe3 tetrahedra, corners with two equivalent O(4)Mn2Fe2 trigonal pyramids, corners with four equivalent O(1)LiMn2Fe trigonal pyramids, corners with five equivalent O(2)LiMnFe2 trigonal pyramids,  an edgeedge with one O(3)MnFe3 tetrahedra, and edges with two equivalent O(4)Mn2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with two equivalent O(3)MnFe3 tetrahedra,  a cornercorner with one O(4)Mn2Fe2 trigonal pyramid, corners with four equivalent O(2)LiMnFe2 trigonal pyramids, corners with five equivalent O(1)LiMn2Fe trigonal pyramids, edges with two equivalent O(3)MnFe3 tetrahedra, and  an edgeedge with one O(4)Mn2Fe2 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   6.004
_cell_length_c   6.004
_cell_angle_alpha   119.675
_cell_angle_beta   119.357
_cell_angle_gamma   90.840
_symmetry_Int_Tables_number   1
_cell_volume   154.120
_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  0.368  0.868  0.500  1.0
  Mn  Mn1  1  0.256  0.502  0.754  1.0
  Mn  Mn2  1  0.749  0.502  0.246  1.0
  Fe  Fe3  1  0.749  0.996  0.247  1.0
  Fe  Fe4  1  0.749  0.501  0.753  1.0
  Fe  Fe5  1  0.129  0.129  0.000  1.0
  O  O6  1  0.509  0.283  0.775  1.0
  O  O7  1  0.509  0.734  0.225  1.0
  O  O8  1  0.503  0.731  0.772  1.0
  O  O9  1  0.959  0.731  0.228  1.0
  O  O10  1  0.541  0.269  0.272  1.0
  O  O11  1  0.997  0.269  0.728  1.0
  O  O12  1  0.992  0.267  0.275  1.0
  O  O13  1  0.992  0.717  0.725  1.0
[/CIF]
.