Li4Ti3Fe3(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 Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. 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 Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. 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 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 Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(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 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,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. 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 Ti(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. 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 Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. 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 Ti(2), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Ni(1) atom to form distorted OLiTi2Ni tetrahedra that share corners with two equivalent O(4)LiTi2Fe 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 Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent O(2)LiTi2Ni 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 Fe(2) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(12)LiFe2Ni tetrahedra and corners with four equivalent O(9)LiTiFeNi 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)LiTi2Ni tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra, corners with two equivalent O(4)LiTi2Fe tetrahedra,  an edgeedge with one O(2)LiTi2Ni 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 Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Fe(2), and one Ni(1) atom. 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(12)LiFe2Ni tetrahedra,  a cornercorner with one O(9)LiTiFeNi tetrahedra, corners with two equivalent O(5)LiTiFe2 tetrahedra,  an edgeedge with one O(12)LiFe2Ni tetrahedra, and  an edgeedge with one O(9)LiTiFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Fe(2) atoms. 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(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Fe(2), and one Ni(2) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(5)LiTiFe2 tetrahedra, corners with two equivalent O(9)LiTiFeNi tetrahedra, and edges with two equivalent O(9)LiTiFeNi tetrahedra.
Li4Ti3Fe3(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 Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Li(1)-O(12) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(9) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.77 Å. The Li(2)-O(7) bond length is 1.99 Å. Both Li(2)-O(11) bond lengths are 1.93 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 1.78 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 1.95 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 Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Li(4)-O(10) bond length is 1.99 Å. The Li(4)-O(2) bond length is 1.96 Å. Both Li(4)-O(6) bond lengths are 2.00 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 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 Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Ti(1)-O(11) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 1.97 Å. The Ti(1)-O(3) bond length is 1.97 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 1.97 Å. The Ti(1)-O(7) bond length is 1.99 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Ti(2)-O(10) bond length is 1.93 Å. The Ti(2)-O(5) bond length is 1.93 Å. Both Ti(2)-O(1) bond lengths are 2.03 Å. Both Ti(2)-O(9) bond lengths are 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.03 Å. Both Fe(1)-O(11) bond lengths are 1.96 Å. Both Fe(1)-O(6) bond lengths are 1.96 Å. In the second Fe site, Fe(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 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,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(2)-O(1) bond length is 1.95 Å. The Fe(2)-O(10) bond length is 2.06 Å. The Fe(2)-O(12) bond length is 1.97 Å. The Fe(2)-O(5) bond length is 2.01 Å. The Fe(2)-O(8) bond length is 1.99 Å. The Fe(2)-O(9) bond length is 1.94 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 Ti(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Ni(1)-O(2) bond length is 2.14 Å. The Ni(1)-O(8) bond length is 2.12 Å. Both Ni(1)-O(1) bond lengths are 2.09 Å. Both Ni(1)-O(6) bond lengths are 2.14 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 Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ni(2)-O(12) bond length is 2.14 Å. The Ni(2)-O(7) bond length is 2.08 Å. Both Ni(2)-O(11) bond lengths are 2.11 Å. Both Ni(2)-O(9) bond lengths are 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(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Ni(1) atom to form distorted OLiTi2Ni tetrahedra that share corners with two equivalent O(4)LiTi2Fe 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 Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent O(2)LiTi2Ni 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 Fe(2) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(12)LiFe2Ni tetrahedra and corners with four equivalent O(9)LiTiFeNi 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)LiTi2Ni tetrahedra,  a cornercorner with one O(6)LiTiFeNi tetrahedra, corners with two equivalent O(4)LiTi2Fe tetrahedra,  an edgeedge with one O(2)LiTi2Ni 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 Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Fe(2), and one Ni(1) atom. 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(12)LiFe2Ni tetrahedra,  a cornercorner with one O(9)LiTiFeNi tetrahedra, corners with two equivalent O(5)LiTiFe2 tetrahedra,  an edgeedge with one O(12)LiFe2Ni tetrahedra, and  an edgeedge with one O(9)LiTiFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Fe(2) atoms. 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(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Fe(2), and one Ni(2) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(5)LiTiFe2 tetrahedra, corners with two equivalent O(9)LiTiFeNi tetrahedra, and edges with two equivalent O(9)LiTiFeNi tetrahedra.