Li4Mn3Fe3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Ni site, Ni(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(2), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnFeNi tetrahedra, and edges with two equivalent O(6)LiMnFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiMnFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Ni tetrahedra and corners with four equivalent O(9)LiMnFeNi tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Fe(1), and one Ni(1) atom to form distorted OLiMnFeNi tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiMnFeNi tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiMnFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Fe(2), and one Ni(2) atom to form distorted OLiMnFeNi tetrahedra that share  a cornercorner with one O(12)LiMn2Ni tetrahedra,  a cornercorner with one O(9)LiMnFeNi tetrahedra, corners with two equivalent O(5)LiMn2Fe tetrahedra,  an edgeedge with one O(12)LiMn2Ni tetrahedra, and  an edgeedge with one O(9)LiMnFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Fe(2) atom. 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(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(2), and one Ni(2) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra, corners with two equivalent O(9)LiMnFeNi tetrahedra, and edges with two equivalent O(9)LiMnFeNi tetrahedra.
Li4Mn3Fe3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(9) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. The Li(2)-O(5) bond length is 1.77 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.92 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.77 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(4)-O(10) bond length is 2.06 Å. The Li(4)-O(2) bond length is 1.97 Å. Both Li(4)-O(6) bond lengths are 1.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 1.92 Å. The Mn(1)-O(4) bond length is 1.91 Å. Both Mn(1)-O(11) bond lengths are 1.96 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(2)-O(1) bond length is 1.96 Å. The Mn(2)-O(10) bond length is 1.94 Å. The Mn(2)-O(12) bond length is 1.95 Å. The Mn(2)-O(5) bond length is 1.92 Å. The Mn(2)-O(8) bond length is 1.96 Å. The Mn(2)-O(9) bond length is 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(1)-O(11) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.03 Å. Both Fe(2)-O(1) bond lengths are 1.97 Å. Both Fe(2)-O(9) bond lengths are 1.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ni(1)-O(2) bond length is 2.13 Å. The Ni(1)-O(8) bond length is 2.09 Å. Both Ni(1)-O(1) bond lengths are 2.10 Å. Both Ni(1)-O(6) bond lengths are 2.13 Å. In the second Ni site, Ni(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Ni(2)-O(12) bond length is 2.12 Å. The Ni(2)-O(7) bond length is 2.09 Å. Both Ni(2)-O(11) bond lengths are 2.08 Å. Both Ni(2)-O(9) bond lengths are 2.11 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 Li(3), one Mn(2), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnFeNi tetrahedra, and edges with two equivalent O(6)LiMnFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiMnFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Ni tetrahedra and corners with four equivalent O(9)LiMnFeNi tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Fe(1), and one Ni(1) atom to form distorted OLiMnFeNi tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiMnFeNi tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiMnFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Fe(2), and one Ni(2) atom to form distorted OLiMnFeNi tetrahedra that share  a cornercorner with one O(12)LiMn2Ni tetrahedra,  a cornercorner with one O(9)LiMnFeNi tetrahedra, corners with two equivalent O(5)LiMn2Fe tetrahedra,  an edgeedge with one O(12)LiMn2Ni tetrahedra, and  an edgeedge with one O(9)LiMnFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Fe(2) atom. 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(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(2), and one Ni(2) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra, corners with two equivalent O(9)LiMnFeNi tetrahedra, and edges with two equivalent O(9)LiMnFeNi tetrahedra.