Li4Ti2Nb3Ni3O16 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 Ni(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. 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 Nb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. In the third Li site, Li(3) is bonded to one O(3), one O(6), and two equivalent O(9) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. 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 Nb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms. In the second Ti site, Ti(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share  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 Ti(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Nb site, Nb(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 NbO6 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, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share  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 Ti(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) 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, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Ti(1), and two equivalent Nb(2) atoms to form distorted OLiTiNb2 trigonal pyramids that share corners with two equivalent O(3)LiNb2Ni tetrahedra, corners with two equivalent O(10)LiTiNbNi tetrahedra, and edges with two equivalent O(10)LiTiNbNi tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Nb(2), and one Ni(2) atom to form distorted OLiNb2Ni tetrahedra that share corners with four equivalent O(10)LiTiNbNi tetrahedra and corners with two equivalent O(1)LiTiNb2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Nb(1), and two equivalent Ni(1) atoms to form corner-sharing OLiNbNi2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), and two equivalent Ni(1) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Ti(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiTiNi2 tetrahedra. 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 Ni(1) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), one Nb(2), and one Ni(2) atom to form OLiTiNbNi tetrahedra that share  a cornercorner with one O(10)LiTiNbNi tetrahedra, corners with two equivalent O(3)LiNb2Ni tetrahedra,  a cornercorner with one O(1)LiTiNb2 trigonal pyramid,  an edgeedge with one O(10)LiTiNbNi tetrahedra, and  an edgeedge with one O(1)LiTiNb2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(1), and one Ni(1) 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 Ni(2) atom.
Li4Ti2Nb3Ni3O16 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 Ni(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(8) bond length is 2.01 Å. Both Li(1)-O(11) bond lengths are 1.98 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 Nb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. The Li(2)-O(4) bond length is 1.82 Å. The Li(2)-O(5) bond length is 2.17 Å. Both Li(2)-O(12) bond lengths are 2.00 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 distorted LiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. The Li(3)-O(3) bond length is 1.83 Å. The Li(3)-O(6) bond length is 1.95 Å. Both Li(3)-O(9) bond lengths are 2.05 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 Nb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. The Li(4)-O(1) bond length is 2.00 Å. The Li(4)-O(7) bond length is 1.93 Å. Both Li(4)-O(10) bond lengths are 2.04 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms. The Ti(1)-O(1) bond length is 2.28 Å. The Ti(1)-O(6) bond length is 1.82 Å. Both Ti(1)-O(10) bond lengths are 2.23 Å. Both Ti(1)-O(9) bond lengths are 1.90 Å. In the second Ti site, Ti(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Ti(2)-O(5) bond length is 2.33 Å. The Ti(2)-O(8) bond length is 1.82 Å. Both Ti(2)-O(11) bond lengths are 2.13 Å. Both Ti(2)-O(12) bond lengths are 1.93 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share  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 Ti(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Nb(1)-O(4) bond length is 1.97 Å. The Nb(1)-O(7) bond length is 1.97 Å. Both Nb(1)-O(11) bond lengths are 1.95 Å. Both Nb(1)-O(9) bond lengths are 2.19 Å. In the second Nb site, Nb(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 NbO6 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, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Nb(2)-O(1) bond length is 2.09 Å. The Nb(2)-O(10) bond length is 1.92 Å. The Nb(2)-O(12) bond length is 2.15 Å. The Nb(2)-O(2) bond length is 2.07 Å. The Nb(2)-O(3) bond length is 2.06 Å. The Nb(2)-O(5) bond length is 2.08 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share  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 Ti(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(1)-O(11) bond length is 2.19 Å. The Ni(1)-O(4) bond length is 2.00 Å. The Ni(1)-O(6) bond length is 2.12 Å. The Ni(1)-O(7) bond length is 2.04 Å. The Ni(1)-O(8) bond length is 2.13 Å. The Ni(1)-O(9) bond length is 2.17 Å. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) 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, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. The Ni(2)-O(2) bond length is 2.05 Å. The Ni(2)-O(3) bond length is 2.00 Å. Both Ni(2)-O(10) bond lengths are 2.14 Å. Both Ni(2)-O(12) bond lengths are 2.14 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Ti(1), and two equivalent Nb(2) atoms to form distorted OLiTiNb2 trigonal pyramids that share corners with two equivalent O(3)LiNb2Ni tetrahedra, corners with two equivalent O(10)LiTiNbNi tetrahedra, and edges with two equivalent O(10)LiTiNbNi tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Ni(2) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Nb(2), and one Ni(2) atom to form distorted OLiNb2Ni tetrahedra that share corners with four equivalent O(10)LiTiNbNi tetrahedra and corners with two equivalent O(1)LiTiNb2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Nb(1), and two equivalent Ni(1) atoms to form corner-sharing OLiNbNi2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(1), and two equivalent Ni(1) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Ti(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiTiNi2 tetrahedra. 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 Ni(1) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), one Nb(2), and one Ni(2) atom to form OLiTiNbNi tetrahedra that share  a cornercorner with one O(10)LiTiNbNi tetrahedra, corners with two equivalent O(3)LiNb2Ni tetrahedra,  a cornercorner with one O(1)LiTiNb2 trigonal pyramid,  an edgeedge with one O(10)LiTiNbNi tetrahedra, and  an edgeedge with one O(1)LiTiNb2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(1), and one Ni(1) 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 Ni(2) atom.