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 O(5), one O(7), one F(6), and one F(7) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra,  a cornercorner with one V(3)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with three equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded to one O(6), one O(8), one F(5), and one F(8) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(6)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra, corners with two equivalent V(3)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one F(1), and one F(4) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra,  a cornercorner with one V(3)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one F(2), and one F(3) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(6)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra, corners with two equivalent V(3)O4F2 octahedra, and corners with three equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent V(1)O4F2 octahedra. In the sixth Li site, Li(6) is bonded to one O(4), one O(8), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent V(3)O4F2 octahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(5), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent V(1)O4F2 octahedra. In the eighth Li site, Li(8) is bonded to one O(2), one O(6), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent V(3)O4F2 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(7), one F(3), and one F(5) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(7)O2F4 octahedra. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(8) atom to form VO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. In the third V site, V(3) is bonded to one O(2), one O(4), one O(6), one O(8), one F(4), and one F(6) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(8)O2F4 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(7) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 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(3), one Li(7), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(8), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(7), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(8), 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(1), one Li(5), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), one V(2), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Li(7), and one V(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Li(8), and one V(4) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(7), and one V(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one Li(8), and one V(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one V(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one Li(8), and one V(3) 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(4) 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(2) 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 O(5), one O(7), one F(6), and one F(7) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra,  a cornercorner with one V(3)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with three equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Li(1)-O(5) bond length is 2.02 Å. The Li(1)-O(7) bond length is 1.97 Å. The Li(1)-F(6) bond length is 1.96 Å. The Li(1)-F(7) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(6), one O(8), one F(5), and one F(8) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(6)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra, corners with two equivalent V(3)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Li(2)-O(6) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.02 Å. The Li(2)-F(5) bond length is 1.96 Å. The Li(2)-F(8) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one F(1), and one F(4) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O2F4 octahedra,  a cornercorner with one Li(8)O2F4 octahedra,  a cornercorner with one V(3)O4F2 octahedra, corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent Li(7)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-F(1) bond length is 1.94 Å. The Li(3)-F(4) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one F(2), and one F(3) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O2F4 octahedra,  a cornercorner with one Li(7)O2F4 octahedra,  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(6)O2F4 octahedra, corners with two equivalent Li(8)O2F4 octahedra, corners with two equivalent V(3)O4F2 octahedra, and corners with three equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(4)-O(2) bond length is 2.01 Å. The Li(4)-O(4) bond length is 1.99 Å. The Li(4)-F(2) bond length is 1.94 Å. The Li(4)-F(3) bond length is 1.94 Å. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(7)O2F4 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The Li(5)-O(3) bond length is 2.14 Å. The Li(5)-O(7) bond length is 2.08 Å. The Li(5)-F(1) bond length is 2.03 Å. The Li(5)-F(3) bond length is 2.04 Å. The Li(5)-F(5) bond length is 2.05 Å. The Li(5)-F(7) bond length is 2.03 Å. In the sixth Li site, Li(6) is bonded to one O(4), one O(8), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(8)O2F4 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The Li(6)-O(4) bond length is 2.16 Å. The Li(6)-O(8) bond length is 2.13 Å. The Li(6)-F(2) bond length is 2.05 Å. The Li(6)-F(4) bond length is 2.03 Å. The Li(6)-F(6) bond length is 2.02 Å. The Li(6)-F(8) bond length is 2.05 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(5), one F(1), one F(3), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The Li(7)-O(1) bond length is 2.16 Å. The Li(7)-O(5) bond length is 2.13 Å. The Li(7)-F(1) bond length is 2.05 Å. The Li(7)-F(3) bond length is 2.03 Å. The Li(7)-F(5) bond length is 2.02 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(6), one F(2), one F(4), one F(6), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The Li(8)-O(2) bond length is 2.15 Å. The Li(8)-O(6) bond length is 2.08 Å. The Li(8)-F(2) bond length is 2.02 Å. The Li(8)-F(4) bond length is 2.04 Å. The Li(8)-F(6) bond length is 2.05 Å. The Li(8)-F(8) bond length is 2.03 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(7), one F(3), and one F(5) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(5)O2F4 octahedra, and edges with two equivalent Li(7)O2F4 octahedra. The V(1)-O(1) bond length is 1.82 Å. The V(1)-O(3) bond length is 2.05 Å. The V(1)-O(5) bond length is 1.94 Å. The V(1)-O(7) bond length is 1.92 Å. The V(1)-F(3) bond length is 2.01 Å. The V(1)-F(5) bond length is 2.01 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(8) atom to form VO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The V(2)-O(1) bond length is 2.05 Å. The V(2)-O(3) bond length is 1.82 Å. The V(2)-O(6) bond length is 1.92 Å. The V(2)-O(8) bond length is 1.93 Å. The V(2)-F(1) bond length is 2.01 Å. The V(2)-F(8) bond length is 2.00 Å. In the third V site, V(3) is bonded to one O(2), one O(4), one O(6), one O(8), one F(4), and one F(6) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent Li(6)O2F4 octahedra, and edges with two equivalent Li(8)O2F4 octahedra. The V(3)-O(2) bond length is 2.04 Å. The V(3)-O(4) bond length is 1.82 Å. The V(3)-O(6) bond length is 1.92 Å. The V(3)-O(8) bond length is 1.93 Å. The V(3)-F(4) bond length is 2.01 Å. The V(3)-F(6) bond length is 2.01 Å. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(7) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(4)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one Li(6)O2F4 octahedra,  an edgeedge with one Li(7)O2F4 octahedra,  an edgeedge with one Li(8)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The V(4)-O(2) bond length is 1.82 Å. The V(4)-O(4) bond length is 2.04 Å. The V(4)-O(5) bond length is 1.93 Å. The V(4)-O(7) bond length is 1.93 Å. The V(4)-F(2) bond length is 2.02 Å. The V(4)-F(7) bond length is 2.01 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(7), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(8), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(7), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(8), 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(1), one Li(5), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), one V(2), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Li(7), and one V(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Li(8), and one V(4) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(7), and one V(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one Li(8), and one V(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one V(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one Li(8), and one V(3) 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(4) 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(2) atom.