Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are eight inequivalent O sites. In the first O site, O(6) is bonded to one Li(1), one Mn(2), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(7)LiMn2Fe tetrahedra,  a cornercorner with one O(8)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(7)LiMn2Fe tetrahedra, and  an edgeedge with one O(8)LiMn2Fe tetrahedra. In the second O site, O(7) 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(6)LiMn2Fe tetrahedra,  a cornercorner with one O(8)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(6)LiMn2Fe tetrahedra, and  an edgeedge with one O(8)LiMn2Fe tetrahedra. In the third O site, O(8) is bonded to one Li(1), one Mn(1), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(6)LiMn2Fe tetrahedra,  a cornercorner with one O(7)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(6)LiMn2Fe tetrahedra, and  an edgeedge with one O(7)LiMn2Fe tetrahedra. In the fourth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the sixth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(1) atom. In the seventh O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(3), and one Fe(1) atom. In the eighth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom.
Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(6) bond length is 1.95 Å. The Li(1)-O(7) bond length is 2.01 Å. The Li(1)-O(8) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Li(2)-O(2) bond length is 1.76 Å. The Li(2)-O(3) bond length is 1.92 Å. The Li(2)-O(4) bond length is 1.93 Å. The Li(2)-O(5) bond length is 1.91 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.99 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(7) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Mn(2)-O(1) bond length is 1.92 Å. The Mn(2)-O(2) bond length is 1.91 Å. The Mn(2)-O(3) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 1.98 Å. The Mn(2)-O(6) bond length is 1.93 Å. The Mn(2)-O(7) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Mn(3)-O(1) bond length is 2.14 Å. The Mn(3)-O(2) bond length is 2.10 Å. The Mn(3)-O(4) bond length is 1.98 Å. The Mn(3)-O(5) bond length is 2.04 Å. The Mn(3)-O(6) bond length is 2.00 Å. The Mn(3)-O(8) bond length is 1.94 Å. Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Fe(1)-O(3) bond length is 2.07 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(6) bond length is 2.12 Å. The Fe(1)-O(7) bond length is 2.17 Å. The Fe(1)-O(8) bond length is 2.13 Å. There are eight inequivalent O sites. In the first O site, O(6) is bonded to one Li(1), one Mn(2), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(7)LiMn2Fe tetrahedra,  a cornercorner with one O(8)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(7)LiMn2Fe tetrahedra, and  an edgeedge with one O(8)LiMn2Fe tetrahedra. In the second O site, O(7) 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(6)LiMn2Fe tetrahedra,  a cornercorner with one O(8)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(6)LiMn2Fe tetrahedra, and  an edgeedge with one O(8)LiMn2Fe tetrahedra. In the third O site, O(8) is bonded to one Li(1), one Mn(1), one Mn(3), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share  a cornercorner with one O(6)LiMn2Fe tetrahedra,  a cornercorner with one O(7)LiMn2Fe tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  an edgeedge with one O(6)LiMn2Fe tetrahedra, and  an edgeedge with one O(7)LiMn2Fe tetrahedra. In the fourth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the sixth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(1) atom. In the seventh O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(3), and one Fe(1) atom. In the eighth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom.