Li4Nb2Mn3Fe3O16 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 Nb(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. 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 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Nb(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 57-66°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  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 58-65°. 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 Nb(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, 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 47-53°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted NbO6 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 tetrahedra,  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 48-57°. 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 Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 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 Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(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 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 Nb(1), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnNbFe tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid, edges with two equivalent O(6)LiMnNbFe tetrahedra, and  an edgeedge with one O(3)LiMnFe2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 trigonal pyramids that share  a cornercorner with one O(12)LiMn2Nb tetrahedra, corners with three equivalent O(4)LiMnFe2 tetrahedra, edges with two equivalent O(6)LiMnNbFe tetrahedra, and  an edgeedge with one O(2)LiNbFe2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form OLiMnFe2 tetrahedra that share corners with four equivalent O(6)LiMnNbFe tetrahedra, corners with two equivalent O(2)LiNbFe2 trigonal pyramids, and corners with three equivalent O(3)LiMnFe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Nb tetrahedra and corners with three equivalent O(10)LiMn2Fe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Mn(1), and one Fe(1) atom to form distorted OLiMnNbFe tetrahedra that share  a cornercorner with one O(6)LiMnNbFe tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid,  an edgeedge with one O(6)LiMnNbFe tetrahedra,  an edgeedge with one O(3)LiMnFe2 trigonal pyramid, and  an edgeedge with one O(2)LiNbFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Mn(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two equivalent O(6)LiMnNbFe tetrahedra, corners with three equivalent O(5)LiMn2Fe tetrahedra,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid, and  an edgeedge with one O(12)LiMn2Nb tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one Mn(1), and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Mn(2) atoms to form distorted OLiMn2Nb tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra,  a cornercorner with one O(3)LiMnFe2 trigonal pyramid, and  an edgeedge with one O(10)LiMn2Fe trigonal pyramid.
Li4Nb2Mn3Fe3O16 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 Nb(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Li(1)-O(12) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.04 Å. Both Li(1)-O(9) bond lengths are 1.99 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 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Nb(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 57-66°. The Li(2)-O(5) bond length is 1.84 Å. The Li(2)-O(7) bond length is 2.03 Å. Both Li(2)-O(11) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  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 58-65°. The Li(3)-O(4) bond length is 1.83 Å. The Li(3)-O(8) bond length is 2.01 Å. Both Li(3)-O(1) bond lengths are 2.00 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 Nb(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(4)-O(10) bond length is 2.07 Å. The Li(4)-O(2) bond length is 2.05 Å. Both Li(4)-O(6) bond lengths are 1.99 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, 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 47-53°. The Nb(1)-O(2) bond length is 2.09 Å. The Nb(1)-O(8) bond length is 2.04 Å. Both Nb(1)-O(1) bond lengths are 1.95 Å. Both Nb(1)-O(6) bond lengths are 2.12 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted NbO6 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 tetrahedra,  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 48-57°. The Nb(2)-O(12) bond length is 2.30 Å. The Nb(2)-O(7) bond length is 1.96 Å. Both Nb(2)-O(11) bond lengths are 1.99 Å. Both Nb(2)-O(9) bond lengths are 2.04 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 Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(4) bond length is 1.93 Å. Both Mn(1)-O(11) bond lengths are 2.17 Å. Both Mn(1)-O(6) bond lengths are 2.12 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Mn(2)-O(1) bond length is 2.29 Å. The Mn(2)-O(10) bond length is 1.94 Å. The Mn(2)-O(12) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 1.95 Å. The Mn(2)-O(8) bond length is 2.06 Å. The Mn(2)-O(9) bond length is 2.22 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 Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(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 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. The Fe(1)-O(11) bond length is 2.13 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.12 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(2)-O(10) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 2.00 Å. Both Fe(2)-O(1) bond lengths are 2.09 Å. Both Fe(2)-O(9) bond lengths are 2.01 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 Nb(1), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnNbFe tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid, edges with two equivalent O(6)LiMnNbFe tetrahedra, and  an edgeedge with one O(3)LiMnFe2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 trigonal pyramids that share  a cornercorner with one O(12)LiMn2Nb tetrahedra, corners with three equivalent O(4)LiMnFe2 tetrahedra, edges with two equivalent O(6)LiMnNbFe tetrahedra, and  an edgeedge with one O(2)LiNbFe2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form OLiMnFe2 tetrahedra that share corners with four equivalent O(6)LiMnNbFe tetrahedra, corners with two equivalent O(2)LiNbFe2 trigonal pyramids, and corners with three equivalent O(3)LiMnFe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Nb tetrahedra and corners with three equivalent O(10)LiMn2Fe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Mn(1), and one Fe(1) atom to form distorted OLiMnNbFe tetrahedra that share  a cornercorner with one O(6)LiMnNbFe tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra,  a cornercorner with one O(10)LiMn2Fe trigonal pyramid,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid,  an edgeedge with one O(6)LiMnNbFe tetrahedra,  an edgeedge with one O(3)LiMnFe2 trigonal pyramid, and  an edgeedge with one O(2)LiNbFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Mn(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two equivalent O(6)LiMnNbFe tetrahedra, corners with three equivalent O(5)LiMn2Fe tetrahedra,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid, and  an edgeedge with one O(12)LiMn2Nb tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one Mn(1), and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Mn(2) atoms to form distorted OLiMn2Nb tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra,  a cornercorner with one O(3)LiMnFe2 trigonal pyramid, and  an edgeedge with one O(10)LiMn2Fe trigonal pyramid.