LiV2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. 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 corners with six equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are two inequivalent V sites. In the first V site, 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 edges with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second V site, V(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 VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom.
LiV2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. 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 corners with six equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-F(1) bond length is 2.21 Å. The Li(1)-F(2) bond length is 2.34 Å. The Li(1)-F(3) bond length is 2.14 Å. The Li(1)-F(4) bond length is 2.21 Å. The Li(1)-F(5) bond length is 2.22 Å. There are two inequivalent V sites. In the first V site, 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 edges with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The V(1)-O(1) bond length is 1.88 Å. The V(1)-F(1) bond length is 2.09 Å. The V(1)-F(2) bond length is 2.01 Å. The V(1)-F(3) bond length is 2.04 Å. The V(1)-F(4) bond length is 2.03 Å. The V(1)-F(5) bond length is 2.04 Å. In the second V site, V(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 VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The V(2)-O(1) bond length is 1.88 Å. The V(2)-F(1) bond length is 2.02 Å. The V(2)-F(2) bond length is 2.08 Å. The V(2)-F(3) bond length is 2.05 Å. The V(2)-F(4) bond length is 2.04 Å. The V(2)-F(5) bond length is 2.02 Å. O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom.