Li3Mn4(FeO6)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the third Li site, Li(3) 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 three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)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 fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(3), one Mn(2), one Mn(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted 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(5) is bonded to one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Mn(3), one Mn(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the seventh O site, O(7) 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 corners with two equivalent O(8)LiMn2Fe tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid,  a cornercorner with one O(2)LiMn2Fe trigonal pyramid,  a cornercorner with one O(12)LiMnFe2 trigonal pyramid, corners with two equivalent O(6)LiMn2Fe trigonal pyramids, and  an edgeedge with one O(5)LiMn2Fe trigonal pyramid. In the eighth O site, O(8) 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 ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(5), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Mn(1), one Mn(5), and one Fe(3) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(8)LiMn2Fe tetrahedra,  a cornercorner with one O(7)LiMn2Fe trigonal pyramid, corners with two equivalent O(10)LiMn2Fe trigonal pyramids, corners with two equivalent O(12)LiMnFe2 trigonal pyramids, and  an edgeedge with one O(12)LiMnFe2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(5), one Fe(2), and one Fe(3) atom to form distorted OLiMnFe2 trigonal pyramids that share  a cornercorner with one O(7)LiMn2Fe trigonal pyramid, corners with two equivalent O(10)LiMn2Fe trigonal pyramids, corners with three equivalent O(12)LiMnFe2 trigonal pyramids, and  an edgeedge with one O(10)LiMn2Fe trigonal pyramid.
Li3Mn4(FeO6)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(12) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(7) bond length is 2.02 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(2)-O(10) bond length is 2.03 Å. The Li(2)-O(11) bond length is 1.99 Å. The Li(2)-O(8) bond length is 1.98 Å. The Li(2)-O(9) bond length is 2.05 Å. In the third Li site, Li(3) 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 three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(3)-O(1) bond length is 2.02 Å. The Li(3)-O(2) bond length is 1.98 Å. The Li(3)-O(5) bond length is 1.98 Å. The Li(3)-O(6) bond length is 2.05 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The Mn(1)-O(10) bond length is 1.96 Å. The Mn(1)-O(11) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(7) bond length is 1.97 Å. The Mn(1)-O(9) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Mn(2)-O(1) bond length is 2.21 Å. The Mn(2)-O(2) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 1.98 Å. The Mn(2)-O(4) bond length is 2.21 Å. The Mn(2)-O(5) bond length is 1.96 Å. The Mn(2)-O(8) bond length is 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Mn(3)-O(1) bond length is 1.94 Å. The Mn(3)-O(4) bond length is 1.93 Å. The Mn(3)-O(5) bond length is 1.95 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.95 Å. The Mn(3)-O(8) bond length is 1.95 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)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. Both Mn(4)-O(1) bond lengths are 1.94 Å. Both Mn(4)-O(2) bond lengths are 1.95 Å. Both Mn(4)-O(6) bond lengths are 1.96 Å. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Mn(5)-O(10) bond lengths are 1.95 Å. Both Mn(5)-O(12) bond lengths are 1.94 Å. Both Mn(5)-O(9) bond lengths are 1.97 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Fe(1)-O(2) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.03 Å. The Fe(1)-O(6) bond length is 2.06 Å. The Fe(1)-O(7) bond length is 2.05 Å. The Fe(1)-O(8) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(2)-O(11) bond lengths are 2.03 Å. Both Fe(2)-O(12) bond lengths are 2.03 Å. Both Fe(2)-O(9) bond lengths are 2.07 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Fe(3)-O(10) bond lengths are 2.05 Å. Both Fe(3)-O(11) bond lengths are 2.03 Å. Both Fe(3)-O(12) bond lengths are 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(3), one Mn(2), one Mn(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted 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(5) is bonded to one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Mn(3), one Mn(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the seventh O site, O(7) 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 corners with two equivalent O(8)LiMn2Fe tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid,  a cornercorner with one O(2)LiMn2Fe trigonal pyramid,  a cornercorner with one O(12)LiMnFe2 trigonal pyramid, corners with two equivalent O(6)LiMn2Fe trigonal pyramids, and  an edgeedge with one O(5)LiMn2Fe trigonal pyramid. In the eighth O site, O(8) 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 ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(5), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Mn(1), one Mn(5), and one Fe(3) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(8)LiMn2Fe tetrahedra,  a cornercorner with one O(7)LiMn2Fe trigonal pyramid, corners with two equivalent O(10)LiMn2Fe trigonal pyramids, corners with two equivalent O(12)LiMnFe2 trigonal pyramids, and  an edgeedge with one O(12)LiMnFe2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(5), one Fe(2), and one Fe(3) atom to form distorted OLiMnFe2 trigonal pyramids that share  a cornercorner with one O(7)LiMn2Fe trigonal pyramid, corners with two equivalent O(10)LiMn2Fe trigonal pyramids, corners with three equivalent O(12)LiMnFe2 trigonal pyramids, and  an edgeedge with one O(10)LiMn2Fe trigonal pyramid.