Li2V3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the second V site, V(2) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(13), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the sixth V site, V(6) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(15), and one O(3) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(16), and one O(4) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are sixteen 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(6) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one V(1), one V(4), one V(5), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one V(2), one V(3), one V(6), and one Co(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(4), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), one V(5), and one Co(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one V(6), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(5), and one Co(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(6), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(4), and one Co(1) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Co(2) atom.
Li2V3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(8) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(2)-O(10) bond length is 1.99 Å. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.00 Å. The Li(2)-O(7) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The Li(3)-O(11) bond length is 2.10 Å. The Li(3)-O(13) bond length is 2.10 Å. The Li(3)-O(15) bond length is 2.09 Å. The Li(3)-O(5) bond length is 2.12 Å. The Li(3)-O(7) bond length is 2.11 Å. The Li(3)-O(9) bond length is 2.12 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The Li(4)-O(10) bond length is 2.11 Å. The Li(4)-O(12) bond length is 2.10 Å. The Li(4)-O(14) bond length is 2.09 Å. The Li(4)-O(16) bond length is 2.09 Å. The Li(4)-O(6) bond length is 2.12 Å. The Li(4)-O(8) bond length is 2.12 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The V(1)-O(1) bond length is 2.01 Å. The V(1)-O(13) bond length is 1.95 Å. The V(1)-O(15) bond length is 2.00 Å. The V(1)-O(3) bond length is 2.05 Å. The V(1)-O(5) bond length is 2.02 Å. The V(1)-O(7) bond length is 1.83 Å. In the second V site, V(2) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The V(2)-O(14) bond length is 1.95 Å. The V(2)-O(16) bond length is 2.01 Å. The V(2)-O(2) bond length is 2.02 Å. The V(2)-O(4) bond length is 2.05 Å. The V(2)-O(6) bond length is 2.02 Å. The V(2)-O(8) bond length is 1.82 Å. In the third V site, V(3) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The V(3)-O(1) bond length is 2.02 Å. The V(3)-O(12) bond length is 2.01 Å. The V(3)-O(16) bond length is 1.95 Å. The V(3)-O(4) bond length is 2.05 Å. The V(3)-O(5) bond length is 1.83 Å. The V(3)-O(9) bond length is 2.02 Å. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The V(4)-O(10) bond length is 2.02 Å. The V(4)-O(11) bond length is 2.00 Å. The V(4)-O(15) bond length is 1.95 Å. The V(4)-O(2) bond length is 2.01 Å. The V(4)-O(3) bond length is 2.05 Å. The V(4)-O(6) bond length is 1.83 Å. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(13), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The V(5)-O(1) bond length is 2.02 Å. The V(5)-O(11) bond length is 1.95 Å. The V(5)-O(13) bond length is 2.01 Å. The V(5)-O(3) bond length is 2.05 Å. The V(5)-O(7) bond length is 2.02 Å. The V(5)-O(9) bond length is 1.83 Å. In the sixth V site, V(6) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The V(6)-O(10) bond length is 1.83 Å. The V(6)-O(12) bond length is 1.95 Å. The V(6)-O(14) bond length is 1.99 Å. The V(6)-O(2) bond length is 2.01 Å. The V(6)-O(4) bond length is 2.06 Å. The V(6)-O(8) bond length is 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(15), and one O(3) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Co(1)-O(11) bond length is 1.98 Å. The Co(1)-O(14) bond length is 1.97 Å. The Co(1)-O(15) bond length is 1.98 Å. The Co(1)-O(3) bond length is 2.01 Å. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(16), and one O(4) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Co(2)-O(12) bond length is 1.98 Å. The Co(2)-O(13) bond length is 1.98 Å. The Co(2)-O(16) bond length is 1.98 Å. The Co(2)-O(4) bond length is 2.02 Å. There are sixteen 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(6) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one V(1), one V(4), one V(5), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one V(2), one V(3), one V(6), and one Co(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(4), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), one V(5), and one Co(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one V(6), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(5), and one Co(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(6), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(4), and one Co(1) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Co(2) atom.