Li4Ti2Fe3Ni3O16 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. 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 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(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 Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(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 Ni(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 Ti(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 Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. 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 Ti(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 Ti(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ti(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 Ti(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 53°. In the second Ni site, Ni(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 NiO6 octahedra that share corners with two equivalent Ti(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 Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. 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 Ti(1), one Fe(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiTiFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(1) atom to form OLiFe2Ni tetrahedra that share corners with two equivalent O(2)LiTiFe2 tetrahedra and corners with four equivalent O(6)LiTiFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiTiNi2 tetrahedra, corners with four equivalent O(9)LiTiFeNi tetrahedra, and corners with three equivalent O(10)LiFeNi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Fe(1), and one Ni(1) atom to form distorted OLiTiFeNi tetrahedra that share  a cornercorner with one O(2)LiTiFe2 tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  an edgeedge with one O(2)LiTiFe2 tetrahedra, and  an edgeedge with one O(6)LiTiFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(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 Ti(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Fe(2), and one Ni(2) atom to form distorted OLiTiFeNi tetrahedra that share  a cornercorner with one O(9)LiTiFeNi tetrahedra,  a cornercorner with one O(12)LiTiNi2 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(9)LiTiFeNi tetrahedra,  an edgeedge with one O(12)LiTiNi2 tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(2)LiTiFe2 tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiTiNi2 tetrahedra, and edges with two equivalent O(9)LiTiFeNi tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra, corners with two equivalent O(9)LiTiFeNi tetrahedra, edges with two equivalent O(9)LiTiFeNi tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid.
Li4Ti2Fe3Ni3O16 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(12) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(9) bond lengths are 1.94 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 Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 1.99 Å. Both Li(2)-O(11) bond lengths are 1.92 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 1.91 Å. Both Li(3)-O(1) bond lengths are 1.96 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 Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Li(4)-O(10) bond length is 2.01 Å. The Li(4)-O(2) bond length is 1.95 Å. Both Li(4)-O(6) bond lengths are 1.96 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Ti(1)-O(2) bond length is 2.06 Å. The Ti(1)-O(8) bond length is 1.97 Å. Both Ti(1)-O(1) bond lengths are 1.91 Å. Both Ti(1)-O(6) bond lengths are 2.08 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ti(2)-O(12) bond length is 2.16 Å. The Ti(2)-O(7) bond length is 1.92 Å. Both Ti(2)-O(11) bond lengths are 1.92 Å. Both Ti(2)-O(9) bond lengths are 2.08 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 Ti(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 Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(11) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 1.96 Å. The Fe(1)-O(6) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.05 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 Ti(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 Ti(2)O6 octahedra, edges with four equivalent Ni(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 2.00 Å. The Fe(2)-O(5) bond length is 1.99 Å. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(9) bond lengths are 1.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ti(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 Ti(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 53°. The Ni(1)-O(3) bond length is 1.89 Å. The Ni(1)-O(4) bond length is 1.88 Å. Both Ni(1)-O(11) bond lengths are 2.06 Å. Both Ni(1)-O(6) bond lengths are 1.99 Å. In the second Ni site, Ni(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 NiO6 octahedra that share corners with two equivalent Ti(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 Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Ni(2)-O(1) bond length is 2.18 Å. The Ni(2)-O(10) bond length is 1.89 Å. The Ni(2)-O(12) bond length is 1.95 Å. The Ni(2)-O(5) bond length is 1.89 Å. The Ni(2)-O(8) bond length is 1.98 Å. The Ni(2)-O(9) bond length is 2.09 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 Ti(1), one Fe(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiTiFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(1) atom to form OLiFe2Ni tetrahedra that share corners with two equivalent O(2)LiTiFe2 tetrahedra and corners with four equivalent O(6)LiTiFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiTiNi2 tetrahedra, corners with four equivalent O(9)LiTiFeNi tetrahedra, and corners with three equivalent O(10)LiFeNi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Fe(1), and one Ni(1) atom to form distorted OLiTiFeNi tetrahedra that share  a cornercorner with one O(2)LiTiFe2 tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  an edgeedge with one O(2)LiTiFe2 tetrahedra, and  an edgeedge with one O(6)LiTiFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(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 Ti(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Fe(2), and one Ni(2) atom to form distorted OLiTiFeNi tetrahedra that share  a cornercorner with one O(9)LiTiFeNi tetrahedra,  a cornercorner with one O(12)LiTiNi2 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(9)LiTiFeNi tetrahedra,  an edgeedge with one O(12)LiTiNi2 tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(2)LiTiFe2 tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiTiNi2 tetrahedra, and edges with two equivalent O(9)LiTiFeNi tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra, corners with two equivalent O(9)LiTiFeNi tetrahedra, edges with two equivalent O(9)LiTiFeNi tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid.