Li4Ti2Nb3Cr3O16 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 Nb(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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Li site, Li(2) is bonded in a distorted 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 to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Nb(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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. 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 Nb(1)O6 octahedra, corners with two equivalent Nb(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 48-64°. 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 Cr(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. 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 TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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,  an edgeedge with one Ti(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  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 Nb(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. 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 Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. 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(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. 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 Nb(2), and one Cr(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)LiNbCr2 tetrahedra, corners with two equivalent O(6)LiTiNbCr tetrahedra, edges with two equivalent O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(3)LiNbCr2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 trigonal pyramids that share corners with two equivalent O(9)LiTiNbCr tetrahedra, corners with three equivalent O(4)LiNbCr2 tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(6)LiTiNbCr tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(2)LiTiCr2 tetrahedra, corners with four equivalent O(6)LiTiNbCr tetrahedra, and corners with three equivalent O(3)LiNbCr2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cr(2) atom to form distorted corner-sharing OLiNb2Cr tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Nb(1), and one Cr(1) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(2)LiTiCr2 tetrahedra,  a cornercorner with one O(6)LiTiNbCr tetrahedra, corners with two equivalent O(4)LiNbCr2 tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra,  an edgeedge with one O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(3)LiNbCr2 trigonal pyramid. 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 distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(2), and one Cr(2) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(9)LiTiNbCr tetrahedra, corners with two equivalent O(5)LiNb2Cr tetrahedra,  a cornercorner with one O(3)LiNbCr2 trigonal pyramid, and  an edgeedge with one O(9)LiTiNbCr tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Cr(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), and two equivalent Nb(2) atoms.
Li4Ti2Nb3Cr3O16 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 Nb(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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.97 Å. Both Li(1)-O(9) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded in a distorted 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 1.80 Å. The Li(2)-O(7) bond length is 1.97 Å. Both Li(2)-O(11) bond lengths are 2.06 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 Nb(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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(8) bond length is 2.06 Å. Both Li(3)-O(1) bond lengths are 1.98 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 Nb(1)O6 octahedra, corners with two equivalent Nb(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 48-64°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.04 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(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ti(1)-O(2) bond length is 2.06 Å. The Ti(1)-O(8) bond length is 2.04 Å. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(6) bond lengths are 2.11 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 TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(2)-O(12) bond length is 2.09 Å. The Ti(2)-O(7) bond length is 1.94 Å. Both Ti(2)-O(11) bond lengths are 2.05 Å. Both Ti(2)-O(9) bond lengths are 2.13 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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,  an edgeedge with one Ti(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Nb(1)-O(3) bond length is 2.03 Å. The Nb(1)-O(4) bond length is 2.02 Å. Both Nb(1)-O(11) bond lengths are 2.06 Å. Both Nb(1)-O(6) bond lengths are 2.03 Å. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  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 Nb(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Nb(2)-O(1) bond length is 2.10 Å. The Nb(2)-O(10) bond length is 2.09 Å. The Nb(2)-O(12) bond length is 2.12 Å. The Nb(2)-O(5) bond length is 2.12 Å. The Nb(2)-O(8) bond length is 2.21 Å. The Nb(2)-O(9) bond length is 2.01 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 Nb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Cr(1)-O(11) bond length is 2.12 Å. The Cr(1)-O(2) bond length is 2.02 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 2.00 Å. The Cr(1)-O(6) bond length is 2.05 Å. The Cr(1)-O(7) bond length is 2.10 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(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cr(2)-O(10) bond length is 2.01 Å. The Cr(2)-O(5) bond length is 1.96 Å. Both Cr(2)-O(1) bond lengths are 2.09 Å. Both Cr(2)-O(9) bond lengths are 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 Nb(2), and one Cr(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)LiNbCr2 tetrahedra, corners with two equivalent O(6)LiTiNbCr tetrahedra, edges with two equivalent O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(3)LiNbCr2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 trigonal pyramids that share corners with two equivalent O(9)LiTiNbCr tetrahedra, corners with three equivalent O(4)LiNbCr2 tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(6)LiTiNbCr tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(2)LiTiCr2 tetrahedra, corners with four equivalent O(6)LiTiNbCr tetrahedra, and corners with three equivalent O(3)LiNbCr2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Cr(2) atom to form distorted corner-sharing OLiNb2Cr tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Nb(1), and one Cr(1) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(2)LiTiCr2 tetrahedra,  a cornercorner with one O(6)LiTiNbCr tetrahedra, corners with two equivalent O(4)LiNbCr2 tetrahedra,  an edgeedge with one O(2)LiTiCr2 tetrahedra,  an edgeedge with one O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(3)LiNbCr2 trigonal pyramid. 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 distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(2), and one Cr(2) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(9)LiTiNbCr tetrahedra, corners with two equivalent O(5)LiNb2Cr tetrahedra,  a cornercorner with one O(3)LiNbCr2 trigonal pyramid, and  an edgeedge with one O(9)LiTiNbCr tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(1), and one Cr(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), and two equivalent Nb(2) atoms.