The material structure described by Li3Mn5FeO12 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(1)LiMn2Fe tetrahedra, corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(3)LiMn2Fe tetrahedra, and  an edgeedge with one O(2)LiMn2Fe trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(1)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(1)LiMn2Fe tetrahedra, and  an edgeedge with one O(3)LiMn2Fe tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(1)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with three equivalent O(6)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn2Fe trigonal pyramid,  an edgeedge with one O(1)LiMn2Fe tetrahedra, and  an edgeedge with one O(2)LiMn2Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OLiMn3 tetrahedra that share corners with three equivalent O(1)LiMn2Fe tetrahedra, corners with three equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn2Fe trigonal pyramids, and  an edgeedge with one O(6)LiMn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.984
_cell_length_c   13.010
_cell_angle_alpha   77.913
_cell_angle_beta   77.913
_cell_angle_gamma   92.250
_symmetry_Int_Tables_number   1
_cell_volume   443.813
_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  0.953  0.717  0.083  1.0
  Li  Li1  1  0.385  0.615  0.250  1.0
  Li  Li2  1  0.283  0.047  0.417  1.0
  Li  Li3  1  0.717  0.953  0.583  1.0
  Li  Li4  1  0.615  0.385  0.750  1.0
  Li  Li5  1  0.047  0.283  0.917  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Mn  Mn7  1  0.166  0.165  0.167  1.0
  Mn  Mn8  1  0.663  0.167  0.168  1.0
  Mn  Mn9  1  0.835  0.834  0.333  1.0
  Mn  Mn10  1  0.833  0.337  0.332  1.0
  Mn  Mn11  1  0.000  0.500  0.500  1.0
  Mn  Mn12  1  0.167  0.663  0.668  1.0
  Mn  Mn13  1  0.165  0.166  0.667  1.0
  Mn  Mn14  1  0.834  0.835  0.833  1.0
  Mn  Mn15  1  0.337  0.833  0.832  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.275  0.228  0.009  1.0
  O  O19  1  0.721  0.241  0.009  1.0
  O  O20  1  0.427  0.382  0.162  1.0
  O  O21  1  0.443  0.935  0.156  1.0
  O  O22  1  0.891  0.397  0.177  1.0
  O  O23  1  0.900  0.949  0.174  1.0
  O  O24  1  0.051  0.100  0.326  1.0
  O  O25  1  0.603  0.109  0.323  1.0
  O  O26  1  0.618  0.573  0.338  1.0
  O  O27  1  0.065  0.557  0.344  1.0
  O  O28  1  0.772  0.725  0.491  1.0
  O  O29  1  0.759  0.279  0.491  1.0
  O  O30  1  0.228  0.275  0.509  1.0
  O  O31  1  0.241  0.721  0.509  1.0
  O  O32  1  0.935  0.443  0.656  1.0
  O  O33  1  0.382  0.427  0.662  1.0
  O  O34  1  0.949  0.900  0.674  1.0
  O  O35  1  0.397  0.891  0.677  1.0
  O  O36  1  0.100  0.051  0.826  1.0
  O  O37  1  0.109  0.603  0.823  1.0
  O  O38  1  0.573  0.618  0.838  1.0
  O  O39  1  0.557  0.065  0.844  1.0
  O  O40  1  0.725  0.772  0.991  1.0
  O  O41  1  0.279  0.759  0.991  1.0
[/CIF]
.
The material structure described by Li3Mn5FeO12 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(1)LiMn2Fe tetrahedra, corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(3)LiMn2Fe tetrahedra, and  an edgeedge with one O(2)LiMn2Fe trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(1)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(1)LiMn2Fe tetrahedra, and  an edgeedge with one O(3)LiMn2Fe tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(1)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with three equivalent O(6)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn2Fe trigonal pyramid,  an edgeedge with one O(1)LiMn2Fe tetrahedra, and  an edgeedge with one O(2)LiMn2Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OLiMn3 tetrahedra that share corners with three equivalent O(1)LiMn2Fe tetrahedra, corners with three equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn2Fe trigonal pyramids, and  an edgeedge with one O(6)LiMn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.984
_cell_length_c   13.010
_cell_angle_alpha   77.913
_cell_angle_beta   77.913
_cell_angle_gamma   92.250
_symmetry_Int_Tables_number   1
_cell_volume   443.813
_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  0.953  0.717  0.083  1.0
  Li  Li1  1  0.385  0.615  0.250  1.0
  Li  Li2  1  0.283  0.047  0.417  1.0
  Li  Li3  1  0.717  0.953  0.583  1.0
  Li  Li4  1  0.615  0.385  0.750  1.0
  Li  Li5  1  0.047  0.283  0.917  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Mn  Mn7  1  0.166  0.165  0.167  1.0
  Mn  Mn8  1  0.663  0.167  0.168  1.0
  Mn  Mn9  1  0.835  0.834  0.333  1.0
  Mn  Mn10  1  0.833  0.337  0.332  1.0
  Mn  Mn11  1  0.000  0.500  0.500  1.0
  Mn  Mn12  1  0.167  0.663  0.668  1.0
  Mn  Mn13  1  0.165  0.166  0.667  1.0
  Mn  Mn14  1  0.834  0.835  0.833  1.0
  Mn  Mn15  1  0.337  0.833  0.832  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.275  0.228  0.009  1.0
  O  O19  1  0.721  0.241  0.009  1.0
  O  O20  1  0.427  0.382  0.162  1.0
  O  O21  1  0.443  0.935  0.156  1.0
  O  O22  1  0.891  0.397  0.177  1.0
  O  O23  1  0.900  0.949  0.174  1.0
  O  O24  1  0.051  0.100  0.326  1.0
  O  O25  1  0.603  0.109  0.323  1.0
  O  O26  1  0.618  0.573  0.338  1.0
  O  O27  1  0.065  0.557  0.344  1.0
  O  O28  1  0.772  0.725  0.491  1.0
  O  O29  1  0.759  0.279  0.491  1.0
  O  O30  1  0.228  0.275  0.509  1.0
  O  O31  1  0.241  0.721  0.509  1.0
  O  O32  1  0.935  0.443  0.656  1.0
  O  O33  1  0.382  0.427  0.662  1.0
  O  O34  1  0.949  0.900  0.674  1.0
  O  O35  1  0.397  0.891  0.677  1.0
  O  O36  1  0.100  0.051  0.826  1.0
  O  O37  1  0.109  0.603  0.823  1.0
  O  O38  1  0.573  0.618  0.838  1.0
  O  O39  1  0.557  0.065  0.844  1.0
  O  O40  1  0.725  0.772  0.991  1.0
  O  O41  1  0.279  0.759  0.991  1.0
[/CIF]
.