Li2V3CrO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the fifth V site, V(5) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one V(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(4), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(5), and one Cr(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one V(2), one V(5), and one Cr(2) atom to form distorted corner-sharing OLiV2Cr trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one V(3), one V(5), and one Cr(1) atom to form distorted corner-sharing OLiV2Cr trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), one V(5), and one Cr(2) atom.
Li2V3CrO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(4) bond length is 1.97 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(7) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(6) bond length is 2.04 Å. The Li(2)-O(8) bond length is 2.00 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.11 Å. Both V(1)-O(3) bond lengths are 2.02 Å. Both V(1)-O(5) bond lengths are 2.02 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both V(2)-O(2) bond lengths are 2.01 Å. Both V(2)-O(4) bond lengths are 1.99 Å. Both V(2)-O(6) bond lengths are 1.92 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Both V(3)-O(1) bond lengths are 2.01 Å. Both V(3)-O(3) bond lengths are 1.99 Å. Both V(3)-O(7) bond lengths are 1.92 Å. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both V(4)-O(2) bond lengths are 2.12 Å. Both V(4)-O(4) bond lengths are 2.02 Å. Both V(4)-O(8) bond lengths are 2.02 Å. In the fifth V site, V(5) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one Cr(2)O6 octahedra. The V(5)-O(1) bond length is 1.92 Å. The V(5)-O(2) bond length is 1.91 Å. The V(5)-O(5) bond length is 1.96 Å. The V(5)-O(6) bond length is 2.08 Å. The V(5)-O(7) bond length is 2.07 Å. The V(5)-O(8) bond length is 1.96 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. Both Cr(1)-O(3) bond lengths are 2.02 Å. Both Cr(1)-O(5) bond lengths are 2.03 Å. Both Cr(1)-O(7) bond lengths are 2.04 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. Both Cr(2)-O(4) bond lengths are 2.02 Å. Both Cr(2)-O(6) bond lengths are 2.04 Å. Both Cr(2)-O(8) bond lengths are 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one V(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(4), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(5), and one Cr(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one V(2), one V(5), and one Cr(2) atom to form distorted corner-sharing OLiV2Cr trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one V(3), one V(5), and one Cr(1) atom to form distorted corner-sharing OLiV2Cr trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), one V(5), and one Cr(2) atom.