Li4Ti3V2Cr3O16 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 V(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 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 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. 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(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. 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 V(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 V(1)O6 octahedra, edges with two equivalent Ti(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 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 V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(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 52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(2)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Cr(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 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 V(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 V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. 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 V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(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 range from 49-51°. 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(2), one V(1), and one Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(4)LiTi2Cr tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra, 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 Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra and corners with four equivalent O(6)LiTiVCr tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra. 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)LiTi2V tetrahedra,  a cornercorner with one O(6)LiTiVCr tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  an edgeedge with one O(2)LiTi2V 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 V(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Cr(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 V(2), and one Cr(2) atom. 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 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(1), one V(2), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Cr(2) atoms to form distorted corner-sharing OLiVCr2 tetrahedra.
Li4Ti3V2Cr3O16 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 V(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 1.93 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(9) bond lengths are 1.98 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 2.00 Å. Both Li(2)-O(11) bond lengths are 1.96 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(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. The Li(3)-O(4) bond length is 1.78 Å. The Li(3)-O(8) bond length is 1.99 Å. Both Li(3)-O(1) bond lengths are 1.96 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 Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Li(4)-O(10) bond length is 1.97 Å. The Li(4)-O(2) bond length is 2.01 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(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 V(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 V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(1)-O(11) bond length is 1.99 Å. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 1.98 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 1.96 Å. The Ti(1)-O(7) bond length is 1.98 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 V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(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 52°. The Ti(2)-O(10) bond length is 1.94 Å. The Ti(2)-O(5) bond length is 1.94 Å. Both Ti(2)-O(1) bond lengths are 2.09 Å. Both Ti(2)-O(9) bond lengths are 1.94 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(2)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The V(1)-O(2) bond length is 2.10 Å. The V(1)-O(8) bond length is 1.84 Å. Both V(1)-O(1) bond lengths are 2.00 Å. Both V(1)-O(6) bond lengths are 2.08 Å. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Cr(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 Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The V(2)-O(12) bond length is 2.08 Å. The V(2)-O(7) bond length is 2.15 Å. Both V(2)-O(11) bond lengths are 2.04 Å. Both V(2)-O(9) bond lengths are 2.06 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 V(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 V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 1.99 Å. Both Cr(1)-O(11) bond lengths are 2.05 Å. Both Cr(1)-O(6) bond lengths are 2.03 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 V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(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 range from 49-51°. The Cr(2)-O(1) bond length is 2.05 Å. The Cr(2)-O(10) bond length is 1.99 Å. The Cr(2)-O(12) bond length is 1.97 Å. The Cr(2)-O(5) bond length is 1.98 Å. The Cr(2)-O(8) bond length is 2.12 Å. The Cr(2)-O(9) bond length is 2.05 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(1), and one Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(4)LiTi2Cr tetrahedra, corners with two equivalent O(6)LiTiVCr tetrahedra, 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 Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra and corners with four equivalent O(6)LiTiVCr tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra. 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)LiTi2V tetrahedra,  a cornercorner with one O(6)LiTiVCr tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  an edgeedge with one O(2)LiTi2V 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 V(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Cr(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 V(2), and one Cr(2) atom. 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 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(1), one V(2), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Cr(2) atoms to form distorted corner-sharing OLiVCr2 tetrahedra.