Li2V(OF)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(5), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one Li(7)O3F3 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent Li(8)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, and corners with three equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(6), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one Li(8)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent Li(7)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, and corners with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(5) atom to form LiO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one Li(7)O3F3 octahedra,  an edgeedge with one Li(8)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form LiO3F3 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one Li(7)O3F3 octahedra,  an edgeedge with one Li(8)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(5), one O(7), one F(1), one F(4), and one F(7) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(7)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), one O(8), one F(2), one F(3), and one F(8) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(8)O3F3 octahedra, and edges with two equivalent V(3)O3F3 octahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(3), one O(7), one F(1), one F(6), and one F(7) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. In the eighth Li site, Li(8) is bonded to one O(2), one O(4), one O(8), one F(2), one F(5), and one F(8) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(6)O3F3 octahedra, and edges with two equivalent V(3)O3F3 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(7), one F(4), one F(6), and one F(7) atom to form VO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, and edges with two equivalent Li(7)O3F3 octahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one Li(7)O3F3 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent Li(8)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, and corners with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the third V site, V(3) is bonded to one O(4), one O(6), one O(8), one F(3), one F(5), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(6)O3F3 octahedra, and edges with two equivalent Li(8)O3F3 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one Li(8)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent Li(7)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, and corners with three equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. 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(3), one Li(5), one Li(7), and one V(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Li(8), and one V(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(7), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(8), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(7), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(8), one V(3), and one V(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one Li(7) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Li(8) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one V(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(8), and one V(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one V(1) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Li(7), and one V(1) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), one Li(8), and one V(3) atom.
Li2V(OF)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(5), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one Li(7)O3F3 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent Li(8)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, and corners with three equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Li(1)-F(2) bond length is 1.88 Å. The Li(1)-F(3) bond length is 1.95 Å. The Li(1)-F(5) bond length is 1.95 Å. The Li(1)-F(7) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(6), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one Li(8)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent Li(7)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, and corners with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. The Li(2)-F(1) bond length is 1.88 Å. The Li(2)-F(4) bond length is 1.95 Å. The Li(2)-F(6) bond length is 1.95 Å. The Li(2)-F(8) bond length is 1.94 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(5) atom to form LiO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one Li(7)O3F3 octahedra,  an edgeedge with one Li(8)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The Li(3)-O(1) bond length is 2.25 Å. The Li(3)-O(3) bond length is 2.14 Å. The Li(3)-O(5) bond length is 2.14 Å. The Li(3)-F(2) bond length is 1.93 Å. The Li(3)-F(3) bond length is 2.05 Å. The Li(3)-F(5) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form LiO3F3 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one Li(7)O3F3 octahedra,  an edgeedge with one Li(8)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The Li(4)-O(2) bond length is 2.25 Å. The Li(4)-O(4) bond length is 2.15 Å. The Li(4)-O(6) bond length is 2.14 Å. The Li(4)-F(1) bond length is 1.93 Å. The Li(4)-F(4) bond length is 2.05 Å. The Li(4)-F(6) bond length is 2.05 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(5), one O(7), one F(1), one F(4), and one F(7) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(7)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The Li(5)-O(1) bond length is 2.25 Å. The Li(5)-O(5) bond length is 2.13 Å. The Li(5)-O(7) bond length is 2.15 Å. The Li(5)-F(1) bond length is 1.93 Å. The Li(5)-F(4) bond length is 2.07 Å. The Li(5)-F(7) bond length is 2.04 Å. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), one O(8), one F(2), one F(3), and one F(8) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(8)O3F3 octahedra, and edges with two equivalent V(3)O3F3 octahedra. The Li(6)-O(2) bond length is 2.25 Å. The Li(6)-O(6) bond length is 2.14 Å. The Li(6)-O(8) bond length is 2.15 Å. The Li(6)-F(2) bond length is 1.93 Å. The Li(6)-F(3) bond length is 2.07 Å. The Li(6)-F(8) bond length is 2.04 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(3), one O(7), one F(1), one F(6), and one F(7) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The Li(7)-O(1) bond length is 2.25 Å. The Li(7)-O(3) bond length is 2.13 Å. The Li(7)-O(7) bond length is 2.15 Å. The Li(7)-F(1) bond length is 1.93 Å. The Li(7)-F(6) bond length is 2.07 Å. The Li(7)-F(7) bond length is 2.05 Å. In the eighth Li site, Li(8) is bonded to one O(2), one O(4), one O(8), one F(2), one F(5), and one F(8) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(6)O3F3 octahedra, and edges with two equivalent V(3)O3F3 octahedra. The Li(8)-O(2) bond length is 2.24 Å. The Li(8)-O(4) bond length is 2.14 Å. The Li(8)-O(8) bond length is 2.15 Å. The Li(8)-F(2) bond length is 1.93 Å. The Li(8)-F(5) bond length is 2.07 Å. The Li(8)-F(8) bond length is 2.05 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(7), one F(4), one F(6), and one F(7) atom to form VO3F3 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, and edges with two equivalent Li(7)O3F3 octahedra. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(5) bond length is 2.00 Å. The V(1)-O(7) bond length is 2.05 Å. The V(1)-F(4) bond length is 2.00 Å. The V(1)-F(6) bond length is 2.00 Å. The V(1)-F(7) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one Li(7)O3F3 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent Li(8)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, and corners with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. The V(2)-O(2) bond length is 1.68 Å. The V(2)-O(4) bond length is 1.79 Å. The V(2)-O(6) bond length is 1.80 Å. The V(2)-O(7) bond length is 1.77 Å. In the third V site, V(3) is bonded to one O(4), one O(6), one O(8), one F(3), one F(5), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra, edges with two equivalent Li(6)O3F3 octahedra, and edges with two equivalent Li(8)O3F3 octahedra. The V(3)-O(4) bond length is 2.01 Å. The V(3)-O(6) bond length is 2.00 Å. The V(3)-O(8) bond length is 2.06 Å. The V(3)-F(3) bond length is 2.00 Å. The V(3)-F(5) bond length is 2.00 Å. The V(3)-F(8) bond length is 2.02 Å. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one Li(8)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent Li(7)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, and corners with three equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The V(4)-O(1) bond length is 1.68 Å. The V(4)-O(3) bond length is 1.79 Å. The V(4)-O(5) bond length is 1.80 Å. The V(4)-O(8) bond length is 1.77 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(3), one Li(5), one Li(7), and one V(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Li(8), and one V(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(7), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(8), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(7), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(8), one V(3), and one V(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one Li(7) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Li(8) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one V(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(8), and one V(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one V(1) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Li(7), and one V(1) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), one Li(8), and one V(3) atom.