Li4Ti3V3Cr2O16 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 V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. 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 to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. 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 V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. 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 Cr(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. 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 Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second V site, V(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 VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(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(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent V(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 V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. 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(2), one V(2), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid, and edges with two equivalent O(6)LiTiVCr 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 V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Cr tetrahedra, corners with four equivalent O(6)LiTiVCr tetrahedra, and  a cornercorner with one O(8)LiV2Cr trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent V(2) atoms to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(12)LiV2Cr tetrahedra, corners with four equivalent O(9)LiTiVCr tetrahedra, and  an edgeedge with one O(8)LiV2Cr trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Cr(1) atom to form distorted OLiTiVCr tetrahedra that share  a cornercorner with one O(2)LiTi2Cr tetrahedra,  a cornercorner with one O(6)LiTiVCr tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid,  an edgeedge with one O(2)LiTi2Cr tetrahedra, and  an edgeedge with one O(6)LiTiVCr 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 Cr(2) atom. In the eighth O site, O(8) is bonded to one Li(3), two equivalent V(2), and one Cr(1) atom to form distorted OLiV2Cr trigonal pyramids that share  a cornercorner with one O(2)LiTi2Cr tetrahedra,  a cornercorner with one O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra, corners with two equivalent O(9)LiTiVCr tetrahedra, corners with two equivalent O(12)LiV2Cr tetrahedra, and  an edgeedge with one O(5)LiTiV2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one V(2), and one Cr(2) atom to form distorted OLiTiVCr tetrahedra that share  a cornercorner with one O(9)LiTiVCr tetrahedra,  a cornercorner with one O(12)LiV2Cr tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid,  an edgeedge with one O(9)LiTiVCr tetrahedra, and  an edgeedge with one O(12)LiV2Cr 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 V(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 V(1), and one Cr(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent V(2), and one Cr(2) atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent O(5)LiTiV2 tetrahedra, corners with two equivalent O(9)LiTiVCr tetrahedra, corners with two equivalent O(8)LiV2Cr trigonal pyramids, and edges with two equivalent O(9)LiTiVCr tetrahedra.
Li4Ti3V3Cr2O16 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 V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(1)-O(12) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.01 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 1.78 Å. The Li(2)-O(7) bond length is 2.01 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 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 1.97 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(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Li(4)-O(10) bond length is 1.98 Å. The Li(4)-O(2) bond length is 2.00 Å. Both Li(4)-O(6) bond lengths are 1.97 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 Cr(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Ti(1)-O(11) bond length is 2.03 Å. The Ti(1)-O(2) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.96 Å. The Ti(1)-O(4) bond length is 1.95 Å. The Ti(1)-O(6) bond length is 1.95 Å. The Ti(1)-O(7) bond length is 2.00 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 Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. The Ti(2)-O(10) bond length is 1.99 Å. The Ti(2)-O(5) bond length is 1.92 Å. Both Ti(2)-O(1) bond lengths are 2.04 Å. Both Ti(2)-O(9) bond lengths are 1.95 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The V(1)-O(3) bond length is 2.08 Å. The V(1)-O(4) bond length is 2.05 Å. Both V(1)-O(11) bond lengths are 2.00 Å. Both V(1)-O(6) bond lengths are 2.06 Å. In the second V site, V(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 VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The V(2)-O(1) bond length is 1.98 Å. The V(2)-O(10) bond length is 2.00 Å. The V(2)-O(12) bond length is 1.98 Å. The V(2)-O(5) bond length is 2.02 Å. The V(2)-O(8) bond length is 2.01 Å. The V(2)-O(9) bond length is 2.06 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Cr(1)-O(2) bond length is 2.07 Å. The Cr(1)-O(8) bond length is 2.09 Å. Both Cr(1)-O(1) bond lengths are 2.06 Å. Both Cr(1)-O(6) bond lengths are 2.06 Å. In the second Cr site, Cr(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent V(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 V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Cr(2)-O(12) bond length is 2.06 Å. The Cr(2)-O(7) bond length is 2.10 Å. Both Cr(2)-O(11) bond lengths are 2.06 Å. Both Cr(2)-O(9) bond lengths are 2.06 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 V(2), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid, and edges with two equivalent O(6)LiTiVCr 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 V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Cr tetrahedra, corners with four equivalent O(6)LiTiVCr tetrahedra, and  a cornercorner with one O(8)LiV2Cr trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent V(2) atoms to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(12)LiV2Cr tetrahedra, corners with four equivalent O(9)LiTiVCr tetrahedra, and  an edgeedge with one O(8)LiV2Cr trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Cr(1) atom to form distorted OLiTiVCr tetrahedra that share  a cornercorner with one O(2)LiTi2Cr tetrahedra,  a cornercorner with one O(6)LiTiVCr tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid,  an edgeedge with one O(2)LiTi2Cr tetrahedra, and  an edgeedge with one O(6)LiTiVCr 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 Cr(2) atom. In the eighth O site, O(8) is bonded to one Li(3), two equivalent V(2), and one Cr(1) atom to form distorted OLiV2Cr trigonal pyramids that share  a cornercorner with one O(2)LiTi2Cr tetrahedra,  a cornercorner with one O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra, corners with two equivalent O(9)LiTiVCr tetrahedra, corners with two equivalent O(12)LiV2Cr tetrahedra, and  an edgeedge with one O(5)LiTiV2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one V(2), and one Cr(2) atom to form distorted OLiTiVCr tetrahedra that share  a cornercorner with one O(9)LiTiVCr tetrahedra,  a cornercorner with one O(12)LiV2Cr tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra,  a cornercorner with one O(8)LiV2Cr trigonal pyramid,  an edgeedge with one O(9)LiTiVCr tetrahedra, and  an edgeedge with one O(12)LiV2Cr 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 V(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 V(1), and one Cr(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent V(2), and one Cr(2) atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent O(5)LiTiV2 tetrahedra, corners with two equivalent O(9)LiTiVCr tetrahedra, corners with two equivalent O(8)LiV2Cr trigonal pyramids, and edges with two equivalent O(9)LiTiVCr tetrahedra.