Li4Ti3Fe2Ni3O16 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(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 Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. 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 Ti(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. In the third Li site, Li(3) is bonded in a distorted 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 Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are two inequivalent Ti sites. In the first Ti site, Ti(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 TiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Fe(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 Fe(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. 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 Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. 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 Fe(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 Fe(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 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(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share  a cornercorner with one O(10)LiTiNi2 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, 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 Ti(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Ni(1) atom to form OLiTi2Ni tetrahedra that share corners with two equivalent O(2)LiTi2Fe tetrahedra and corners with four equivalent O(6)LiTiFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share corners with two equivalent O(12)LiFeNi2 tetrahedra and corners with three equivalent O(10)LiTiNi2 tetrahedra. 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)LiTi2Fe tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra,  a cornercorner with one O(10)LiTiNi2 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra,  an edgeedge with one O(2)LiTi2Fe 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), two equivalent Ti(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share  a cornercorner with one O(2)LiTi2Fe tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, corners with three equivalent O(5)LiTiNi2 tetrahedra, and  an edgeedge with one O(12)LiFeNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiFeNi2 tetrahedra.
Li4Ti3Fe2Ni3O16 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(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 Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. The Li(1)-O(12) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.99 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 trigonal pyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. The Li(2)-O(5) bond length is 1.78 Å. The Li(2)-O(7) bond length is 2.02 Å. Both Li(2)-O(11) bond lengths are 1.93 Å. In the third Li site, Li(3) is bonded in a distorted 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 1.81 Å. The Li(3)-O(8) bond length is 1.89 Å. Both Li(3)-O(1) bond lengths are 1.97 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 Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(2) bond length is 1.96 Å. Both Li(4)-O(6) bond lengths are 1.95 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(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 TiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-52°. The Ti(1)-O(11) bond length is 2.07 Å. The Ti(1)-O(2) bond length is 1.98 Å. The Ti(1)-O(3) bond length is 1.96 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 1.86 Å. The Ti(1)-O(7) bond length is 1.96 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Fe(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 Fe(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Ti(2)-O(10) bond length is 2.01 Å. The Ti(2)-O(5) bond length is 1.98 Å. Both Ti(2)-O(1) bond lengths are 1.89 Å. Both Ti(2)-O(9) bond lengths are 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(1)-O(2) bond length is 2.10 Å. The Fe(1)-O(8) bond length is 2.00 Å. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(6) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Fe(2)-O(12) bond length is 2.17 Å. The Fe(2)-O(7) bond length is 2.20 Å. Both Fe(2)-O(11) bond lengths are 1.93 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 Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Ni(1)-O(3) bond length is 1.95 Å. The Ni(1)-O(4) bond length is 1.92 Å. Both Ni(1)-O(11) bond lengths are 2.08 Å. Both Ni(1)-O(6) bond lengths are 2.09 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 Fe(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 Fe(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Ni(2)-O(1) bond length is 2.17 Å. The Ni(2)-O(10) bond length is 1.89 Å. The Ni(2)-O(12) bond length is 1.92 Å. The Ni(2)-O(5) bond length is 1.90 Å. The Ni(2)-O(8) bond length is 1.94 Å. The Ni(2)-O(9) bond length is 2.14 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(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share  a cornercorner with one O(10)LiTiNi2 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, 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 Ti(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Ni(1) atom to form OLiTi2Ni tetrahedra that share corners with two equivalent O(2)LiTi2Fe tetrahedra and corners with four equivalent O(6)LiTiFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share corners with two equivalent O(12)LiFeNi2 tetrahedra and corners with three equivalent O(10)LiTiNi2 tetrahedra. 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)LiTi2Fe tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra,  a cornercorner with one O(10)LiTiNi2 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra,  an edgeedge with one O(2)LiTi2Fe 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), two equivalent Ti(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), and two equivalent Ni(2) atoms to form distorted OLiTiNi2 tetrahedra that share  a cornercorner with one O(2)LiTi2Fe tetrahedra, corners with two equivalent O(6)LiTiFeNi tetrahedra, corners with three equivalent O(5)LiTiNi2 tetrahedra, and  an edgeedge with one O(12)LiFeNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiFeNi2 tetrahedra.