Li4Nb3V3Cr2O16 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 V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. 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 Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. 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 V(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. 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 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. 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 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 Nb(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 range from 50-51°. There are two inequivalent V sites. In the first V site, V(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 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, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second V site, V(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms 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 four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. 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 V(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. 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 Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Nb(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 distorted rectangular see-saw-like geometry to one Li(3), one Nb(2), one V(2), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent V(1), and one Cr(1) atom to form distorted corner-sharing OLiV2Cr tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent V(1) atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one V(2) atom to form distorted corner-sharing OLiNb2V tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one V(1), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one V(2), and one Cr(2) atom to form distorted OLiNbVCr trigonal pyramids that share corners with two equivalent O(5)LiNb2V tetrahedra,  a cornercorner with one O(9)LiNbVCr trigonal pyramid, and  an edgeedge with one O(9)LiNbVCr trigonal pyramid. 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 V(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one V(1), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Cr(2) atom.
Li4Nb3V3Cr2O16 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 V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.99 Å. Both Li(1)-O(9) bond lengths are 2.01 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 1.80 Å. The Li(2)-O(7) bond length is 1.95 Å. Both Li(2)-O(11) bond lengths are 2.07 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 Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 2.11 Å. Both Li(3)-O(1) bond lengths are 1.99 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 V(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(4)-O(10) bond length is 1.95 Å. The Li(4)-O(2) bond length is 2.00 Å. Both Li(4)-O(6) bond lengths are 2.01 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 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.01 Å. Both Nb(1)-O(11) bond lengths are 2.02 Å. Both Nb(1)-O(6) bond lengths are 2.04 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 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 Nb(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 range from 50-51°. The Nb(2)-O(1) bond length is 2.03 Å. The Nb(2)-O(10) bond length is 2.07 Å. The Nb(2)-O(12) bond length is 2.11 Å. The Nb(2)-O(5) bond length is 2.07 Å. The Nb(2)-O(8) bond length is 2.11 Å. The Nb(2)-O(9) bond length is 2.02 Å. There are two inequivalent V sites. In the first V site, V(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 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, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The V(1)-O(11) bond length is 2.11 Å. The V(1)-O(2) bond length is 2.03 Å. The V(1)-O(3) bond length is 2.05 Å. The V(1)-O(4) bond length is 2.04 Å. The V(1)-O(6) bond length is 2.08 Å. The V(1)-O(7) bond length is 2.03 Å. In the second V site, V(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms 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 four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. The V(2)-O(10) bond length is 2.07 Å. The V(2)-O(5) bond length is 2.06 Å. Both V(2)-O(1) bond lengths are 2.15 Å. Both V(2)-O(9) bond lengths are 2.13 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 V(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Cr(1)-O(2) bond length is 2.06 Å. The Cr(1)-O(8) bond length is 2.15 Å. Both Cr(1)-O(1) bond lengths are 2.07 Å. Both Cr(1)-O(6) bond lengths are 2.07 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 Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Cr(2)-O(12) bond length is 2.07 Å. The Cr(2)-O(7) bond length is 2.06 Å. Both Cr(2)-O(11) bond lengths are 2.10 Å. Both Cr(2)-O(9) bond lengths are 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(2), one V(2), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent V(1), and one Cr(1) atom to form distorted corner-sharing OLiV2Cr tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent V(1) atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one V(2) atom to form distorted corner-sharing OLiNb2V tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one V(1), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one V(2), and one Cr(2) atom to form distorted OLiNbVCr trigonal pyramids that share corners with two equivalent O(5)LiNb2V tetrahedra,  a cornercorner with one O(9)LiNbVCr trigonal pyramid, and  an edgeedge with one O(9)LiNbVCr trigonal pyramid. 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 V(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one V(1), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(2), and one Cr(2) atom.