Li2Mn5(FeO6)2 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(11), one O(12), 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 Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form LiO4 tetrahedra 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 two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra 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 two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Fe(1), and one Fe(2) atom. 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 a mixture of distorted corner and edge-sharing OLiMn2Fe tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(5)LiMn3 tetrahedra, corners with two equivalent O(6)LiMn3 tetrahedra, and  an edgeedge with one O(3)LiMn2Fe tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(6)LiMn3 tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn3 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(5)LiMn3 tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and  an edgeedge with one O(5)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mn(2), one Mn(4), one Mn(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mn(3), one Mn(4), one Mn(5), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Fe(1) atom.
Li2Mn5(FeO6)2 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(11), one O(12), 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 Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. The Li(1)-O(11) bond length is 2.02 Å. The Li(1)-O(12) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.12 Å. The Li(1)-O(6) bond length is 2.11 Å. In the second Li site, Li(2) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form LiO4 tetrahedra 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 two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. The Li(2)-O(10) bond length is 2.08 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(4) bond length is 2.13 Å. The Li(2)-O(9) bond length is 2.07 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Mn(1)-O(1) bond length is 2.22 Å. The Mn(1)-O(11) bond length is 2.17 Å. The Mn(1)-O(12) bond length is 1.95 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 2.04 Å. The Mn(1)-O(9) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Mn(2)-O(2) bond length is 2.21 Å. The Mn(2)-O(3) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-O(6) bond length is 2.00 Å. The Mn(2)-O(7) bond length is 2.24 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The Mn(3)-O(1) bond length is 2.22 Å. The Mn(3)-O(3) bond length is 2.00 Å. The Mn(3)-O(4) bond length is 1.99 Å. The Mn(3)-O(5) bond length is 2.02 Å. The Mn(3)-O(6) bond length is 2.00 Å. The Mn(3)-O(8) bond length is 2.19 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The Mn(4)-O(10) bond length is 1.93 Å. The Mn(4)-O(11) bond length is 1.93 Å. The Mn(4)-O(5) bond length is 2.00 Å. The Mn(4)-O(7) bond length is 2.01 Å. The Mn(4)-O(8) bond length is 1.98 Å. The Mn(4)-O(9) bond length is 1.91 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The Mn(5)-O(10) bond length is 1.97 Å. The Mn(5)-O(12) bond length is 1.99 Å. The Mn(5)-O(6) bond length is 2.00 Å. The Mn(5)-O(7) bond length is 2.00 Å. The Mn(5)-O(8) bond length is 2.22 Å. The Mn(5)-O(9) bond length is 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.05 Å. The Fe(1)-O(10) bond length is 2.10 Å. The Fe(1)-O(11) bond length is 2.00 Å. The Fe(1)-O(12) bond length is 2.01 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra 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 two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. The Fe(2)-O(1) bond length is 1.87 Å. The Fe(2)-O(2) bond length is 1.91 Å. The Fe(2)-O(7) bond length is 1.95 Å. The Fe(2)-O(8) bond length is 1.89 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Fe(1), and one Fe(2) atom. 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 a mixture of distorted corner and edge-sharing OLiMn2Fe tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(3)LiMn2Fe tetrahedra, corners with two equivalent O(5)LiMn3 tetrahedra, corners with two equivalent O(6)LiMn3 tetrahedra, and  an edgeedge with one O(3)LiMn2Fe tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(6)LiMn3 tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn3 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(5)LiMn3 tetrahedra, corners with two equivalent O(3)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and  an edgeedge with one O(5)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mn(2), one Mn(4), one Mn(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mn(3), one Mn(4), one Mn(5), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Fe(1) atom.