Li4Ti3Nb2Cr3O16 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 Cr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. 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(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. 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 Cr(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 Nb(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 Nb(2)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ti site, Ti(2) 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 Nb(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 Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Nb(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 Nb(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the second Cr site, Cr(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 CrO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with two equivalent Ti(1)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 range from 51-52°. 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(1), and one Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(2), and one Nb(1) atom to form distorted OLiTi2Nb trigonal pyramids that share corners with two equivalent O(4)LiTi2Cr tetrahedra, corners with two equivalent O(6)LiTiNbCr tetrahedra, and edges with two equivalent O(6)LiTiNbCr tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(2), and one Cr(1) atom to form OLiTi2Cr tetrahedra that share corners with four equivalent O(6)LiTiNbCr tetrahedra and corners with two equivalent O(2)LiTi2Nb trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLiTiCr2 tetrahedra that share corners with two equivalent O(12)LiNbCr2 tetrahedra and corners with four equivalent O(9)LiTiNbCr trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Ti(2), one Nb(1), and one Cr(1) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(6)LiTiNbCr tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  a cornercorner with one O(2)LiTi2Nb trigonal pyramid,  an edgeedge with one O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(2)LiTi2Nb trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Cr(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(1), one Nb(2), and one Cr(2) atom to form distorted OLiTiNbCr trigonal pyramids that share  a cornercorner with one O(12)LiNbCr2 tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra,  a cornercorner with one O(9)LiTiNbCr trigonal pyramid,  an edgeedge with one O(12)LiNbCr2 tetrahedra, and  an edgeedge with one O(9)LiTiNbCr trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Cr(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 Nb(2), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Cr(2) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(5)LiTiCr2 tetrahedra, corners with two equivalent O(9)LiTiNbCr trigonal pyramids, and edges with two equivalent O(9)LiTiNbCr trigonal pyramids.
Li4Ti3Nb2Cr3O16 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 Cr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 2.02 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(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 2.00 Å. Both Li(2)-O(11) bond lengths are 1.98 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 Cr(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 1.98 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 Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(4)-O(10) bond length is 2.00 Å. The Li(4)-O(2) bond length is 2.03 Å. Both Li(4)-O(6) bond lengths are 2.02 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 Nb(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 Nb(2)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Ti(1)-O(10) bond length is 1.97 Å. The Ti(1)-O(5) bond length is 1.94 Å. Both Ti(1)-O(1) bond lengths are 2.10 Å. Both Ti(1)-O(9) bond lengths are 1.96 Å. In the second Ti site, Ti(2) 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 Nb(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 Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(2)-O(11) bond length is 2.11 Å. The Ti(2)-O(2) bond length is 2.03 Å. The Ti(2)-O(3) bond length is 1.99 Å. The Ti(2)-O(4) bond length is 1.98 Å. The Ti(2)-O(6) bond length is 1.93 Å. The Ti(2)-O(7) bond length is 2.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Nb(1)-O(2) bond length is 2.13 Å. The Nb(1)-O(8) bond length is 1.98 Å. Both Nb(1)-O(1) bond lengths are 2.03 Å. Both Nb(1)-O(6) bond lengths are 2.16 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Nb(2)-O(12) bond length is 2.09 Å. The Nb(2)-O(7) bond length is 2.11 Å. Both Nb(2)-O(11) bond lengths are 1.99 Å. Both Nb(2)-O(9) bond lengths are 2.14 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Nb(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 Nb(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Cr(1)-O(3) bond length is 2.02 Å. The Cr(1)-O(4) bond length is 1.99 Å. Both Cr(1)-O(11) bond lengths are 2.10 Å. Both Cr(1)-O(6) bond lengths are 2.07 Å. In the second Cr site, Cr(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 CrO6 octahedra that share corners with two equivalent Nb(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 Nb(2)O6 octahedra, edges with two equivalent Ti(1)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 range from 51-52°. The Cr(2)-O(1) bond length is 2.09 Å. The Cr(2)-O(10) bond length is 2.01 Å. The Cr(2)-O(12) bond length is 2.03 Å. The Cr(2)-O(5) bond length is 2.00 Å. The Cr(2)-O(8) bond length is 2.09 Å. The Cr(2)-O(9) bond length is 2.08 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(1), and one Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(2), and one Nb(1) atom to form distorted OLiTi2Nb trigonal pyramids that share corners with two equivalent O(4)LiTi2Cr tetrahedra, corners with two equivalent O(6)LiTiNbCr tetrahedra, and edges with two equivalent O(6)LiTiNbCr tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(2), and one Cr(1) atom to form OLiTi2Cr tetrahedra that share corners with four equivalent O(6)LiTiNbCr tetrahedra and corners with two equivalent O(2)LiTi2Nb trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLiTiCr2 tetrahedra that share corners with two equivalent O(12)LiNbCr2 tetrahedra and corners with four equivalent O(9)LiTiNbCr trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Ti(2), one Nb(1), and one Cr(1) atom to form distorted OLiTiNbCr tetrahedra that share  a cornercorner with one O(6)LiTiNbCr tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  a cornercorner with one O(2)LiTi2Nb trigonal pyramid,  an edgeedge with one O(6)LiTiNbCr tetrahedra, and  an edgeedge with one O(2)LiTi2Nb trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Cr(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(1), one Nb(2), and one Cr(2) atom to form distorted OLiTiNbCr trigonal pyramids that share  a cornercorner with one O(12)LiNbCr2 tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra,  a cornercorner with one O(9)LiTiNbCr trigonal pyramid,  an edgeedge with one O(12)LiNbCr2 tetrahedra, and  an edgeedge with one O(9)LiTiNbCr trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Cr(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 Nb(2), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Cr(2) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(5)LiTiCr2 tetrahedra, corners with two equivalent O(9)LiTiNbCr trigonal pyramids, and edges with two equivalent O(9)LiTiNbCr trigonal pyramids.