Li4Ti3Nb2Fe3O16 is Hausmannite-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(2), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-68°. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. In the third Li site, Li(3) is bonded to one O(3), one O(6), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form TiO6 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 Ti(2)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 53-54°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Nb site, Nb(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms 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 four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the second Fe site, Fe(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with two equivalent Ti(1)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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(2), and one Fe(1) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(8)LiNbFe2 tetrahedra, corners with three equivalent O(3)LiTi2Fe tetrahedra, and edges with two equivalent O(10)LiTiNbFe tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Ti(2), and one Fe(1) atom to form OLiTi2Fe tetrahedra that share corners with four equivalent O(10)LiTiNbFe tetrahedra and corners with three equivalent O(2)LiTi2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Ti(1), and two equivalent Fe(2) atoms to form corner-sharing OLiTiFe2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Fe(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Fe(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(4)LiTiFe2 tetrahedra and  a cornercorner with one O(2)LiTi2Fe trigonal pyramid. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), one Nb(1), and one Fe(1) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(10)LiTiNbFe tetrahedra, corners with two equivalent O(3)LiTi2Fe tetrahedra,  an edgeedge with one O(10)LiTiNbFe tetrahedra, and  an edgeedge with one O(2)LiTi2Fe trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Nb(2), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(2), and one Fe(1) atom.
Li4Ti3Nb2Fe3O16 is Hausmannite-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(2), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-68°. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(8) bond length is 1.99 Å. Both Li(1)-O(11) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. The Li(2)-O(4) bond length is 1.86 Å. The Li(2)-O(5) bond length is 2.05 Å. Both Li(2)-O(12) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to one O(3), one O(6), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. The Li(3)-O(3) bond length is 1.87 Å. The Li(3)-O(6) bond length is 2.00 Å. Both Li(3)-O(9) bond lengths are 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. The Li(4)-O(1) bond length is 2.15 Å. The Li(4)-O(7) bond length is 2.03 Å. Both Li(4)-O(10) bond lengths are 2.05 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The Ti(1)-O(4) bond length is 1.92 Å. The Ti(1)-O(7) bond length is 1.94 Å. Both Ti(1)-O(11) bond lengths are 1.88 Å. Both Ti(1)-O(9) bond lengths are 2.27 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form TiO6 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 Ti(2)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 53-54°. The Ti(2)-O(1) bond length is 2.04 Å. The Ti(2)-O(10) bond length is 1.85 Å. The Ti(2)-O(12) bond length is 2.25 Å. The Ti(2)-O(2) bond length is 1.95 Å. The Ti(2)-O(3) bond length is 1.95 Å. The Ti(2)-O(5) bond length is 2.03 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Nb(1)-O(1) bond length is 2.23 Å. The Nb(1)-O(6) bond length is 1.89 Å. Both Nb(1)-O(10) bond lengths are 2.23 Å. Both Nb(1)-O(9) bond lengths are 1.91 Å. In the second Nb site, Nb(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Nb(2)-O(5) bond length is 2.34 Å. The Nb(2)-O(8) bond length is 1.89 Å. Both Nb(2)-O(11) bond lengths are 2.17 Å. Both Nb(2)-O(12) bond lengths are 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms 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 four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-O(2) bond length is 2.16 Å. The Fe(1)-O(3) bond length is 2.10 Å. Both Fe(1)-O(10) bond lengths are 2.15 Å. Both Fe(1)-O(12) bond lengths are 2.13 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with two equivalent Ti(1)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 Fe(2)-O(11) bond length is 2.30 Å. The Fe(2)-O(4) bond length is 2.01 Å. The Fe(2)-O(6) bond length is 2.20 Å. The Fe(2)-O(7) bond length is 2.03 Å. The Fe(2)-O(8) bond length is 2.20 Å. The Fe(2)-O(9) bond length is 2.23 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(4), two equivalent Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(2), and one Fe(1) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(8)LiNbFe2 tetrahedra, corners with three equivalent O(3)LiTi2Fe tetrahedra, and edges with two equivalent O(10)LiTiNbFe tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Ti(2), and one Fe(1) atom to form OLiTi2Fe tetrahedra that share corners with four equivalent O(10)LiTiNbFe tetrahedra and corners with three equivalent O(2)LiTi2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Ti(1), and two equivalent Fe(2) atoms to form corner-sharing OLiTiFe2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Fe(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Fe(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(4)LiTiFe2 tetrahedra and  a cornercorner with one O(2)LiTi2Fe trigonal pyramid. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), one Nb(1), and one Fe(1) atom to form distorted OLiTiNbFe tetrahedra that share  a cornercorner with one O(10)LiTiNbFe tetrahedra, corners with two equivalent O(3)LiTi2Fe tetrahedra,  an edgeedge with one O(10)LiTiNbFe tetrahedra, and  an edgeedge with one O(2)LiTi2Fe trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Nb(2), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(2), and one Fe(1) atom.