Li4Ti2Cr3Ni3O16 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 Cr(1)O6 octahedra, corners with two equivalent Cr(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 53-67°. 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 Cr(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 Cr(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 Cr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. 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 Cr(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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. 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 distorted TiO6 octahedra that share corners with two equivalent Cr(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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. 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 Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are two inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr(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 range from 49-51°. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 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 Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 Cr(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 54-55°. 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 Cr(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 Cr(1) atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(4)LiCr2Ni tetrahedra, corners with two equivalent O(6)LiTiCrNi tetrahedra, and edges with two equivalent O(6)LiTiCrNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Cr(1), and one Ni(1) atom to form OLiCr2Ni tetrahedra that share corners with two equivalent O(2)LiTiCr2 tetrahedra and corners with four equivalent O(6)LiTiCrNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cr(2), and two equivalent Ni(2) atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Cr(1), and one Ni(1) atom to form distorted OLiTiCrNi tetrahedra that share  a cornercorner with one O(2)LiTiCr2 tetrahedra,  a cornercorner with one O(6)LiTiCrNi tetrahedra, corners with two equivalent O(4)LiCr2Ni tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra, and  an edgeedge with one O(6)LiTiCrNi 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 Cr(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 in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Cr(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cr(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 corner-sharing OLiTiNi2 tetrahedra.
Li4Ti2Cr3Ni3O16 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 Cr(1)O6 octahedra, corners with two equivalent Cr(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 53-67°. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.01 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 Cr(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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(2)-O(5) bond length is 1.79 Å. The Li(2)-O(7) bond length is 1.99 Å. Both Li(2)-O(11) bond lengths are 1.94 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 Cr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(8) bond length is 1.93 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 Cr(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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(2) bond length is 1.97 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(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Cr(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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Ti(1)-O(2) bond length is 2.05 Å. The Ti(1)-O(8) bond length is 1.96 Å. Both Ti(1)-O(1) bond lengths are 1.89 Å. Both Ti(1)-O(6) bond lengths are 2.14 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 Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Ti(2)-O(12) bond length is 2.17 Å. The Ti(2)-O(7) bond length is 1.96 Å. Both Ti(2)-O(11) bond lengths are 1.88 Å. Both Ti(2)-O(9) bond lengths are 2.08 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr(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 range from 49-51°. The Cr(1)-O(11) bond length is 2.08 Å. The Cr(1)-O(2) bond length is 1.99 Å. The Cr(1)-O(3) bond length is 1.90 Å. The Cr(1)-O(4) bond length is 1.90 Å. The Cr(1)-O(6) bond length is 1.84 Å. The Cr(1)-O(7) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 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 Cr(2)-O(10) bond length is 1.95 Å. The Cr(2)-O(5) bond length is 1.94 Å. Both Cr(2)-O(1) bond lengths are 2.01 Å. Both Cr(2)-O(9) bond lengths are 1.87 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 Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.00 Å. Both Ni(1)-O(11) bond lengths are 2.09 Å. Both Ni(1)-O(6) bond lengths are 2.08 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 Cr(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 54-55°. The Ni(2)-O(1) bond length is 2.17 Å. The Ni(2)-O(10) bond length is 1.90 Å. The Ni(2)-O(12) bond length is 1.92 Å. The Ni(2)-O(5) bond length is 1.92 Å. The Ni(2)-O(8) bond length is 1.98 Å. The Ni(2)-O(9) bond length is 2.12 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 Cr(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 Cr(1) atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(4)LiCr2Ni tetrahedra, corners with two equivalent O(6)LiTiCrNi tetrahedra, and edges with two equivalent O(6)LiTiCrNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Cr(1), and one Ni(1) atom to form OLiCr2Ni tetrahedra that share corners with two equivalent O(2)LiTiCr2 tetrahedra and corners with four equivalent O(6)LiTiCrNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cr(2), and two equivalent Ni(2) atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Cr(1), and one Ni(1) atom to form distorted OLiTiCrNi tetrahedra that share  a cornercorner with one O(2)LiTiCr2 tetrahedra,  a cornercorner with one O(6)LiTiCrNi tetrahedra, corners with two equivalent O(4)LiCr2Ni tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra, and  an edgeedge with one O(6)LiTiCrNi 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 Cr(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 in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Cr(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cr(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 corner-sharing OLiTiNi2 tetrahedra.