Li2VOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom.
Li2VOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. The Li(1)-O(1) bond length is 2.18 Å. The Li(1)-F(1) bond length is 2.04 Å. The Li(1)-F(2) bond length is 2.02 Å. The Li(1)-F(3) bond length is 1.97 Å. The Li(1)-F(4) bond length is 2.12 Å. The Li(1)-F(5) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The Li(2)-O(1) bond length is 2.24 Å. The Li(2)-F(1) bond length is 2.03 Å. The Li(2)-F(2) bond length is 2.06 Å. The Li(2)-F(3) bond length is 1.94 Å. The Li(2)-F(4) bond length is 2.11 Å. The Li(2)-F(5) bond length is 2.08 Å. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The V(1)-O(1) bond length is 1.63 Å. The V(1)-F(1) bond length is 1.89 Å. The V(1)-F(2) bond length is 1.88 Å. The V(1)-F(3) bond length is 2.04 Å. The V(1)-F(4) bond length is 1.87 Å. The V(1)-F(5) bond length is 1.88 Å. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom.