Li3VOF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(4) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(5) atom. V(1) is bonded in a distorted octahedral geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. O(1) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(3), and one V(1) atom.
Li3VOF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(4), and one F(5) atom. The Li(1)-F(2) bond length is 2.17 Å. The Li(1)-F(3) bond length is 2.15 Å. The Li(1)-F(4) bond length is 1.86 Å. The Li(1)-F(5) bond length is 1.85 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(4) atom. The Li(2)-O(1) bond length is 2.44 Å. The Li(2)-F(1) bond length is 1.87 Å. The Li(2)-F(2) bond length is 2.04 Å. The Li(2)-F(3) bond length is 2.03 Å. The Li(2)-F(4) bond length is 2.46 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(5) atom. The Li(3)-O(1) bond length is 2.45 Å. The Li(3)-F(1) bond length is 1.86 Å. The Li(3)-F(2) bond length is 2.04 Å. The Li(3)-F(3) bond length is 2.02 Å. The Li(3)-F(5) bond length is 2.55 Å. V(1) is bonded in a distorted octahedral geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. The V(1)-O(1) bond length is 1.66 Å. The V(1)-F(1) bond length is 2.03 Å. The V(1)-F(2) bond length is 2.02 Å. The V(1)-F(3) bond length is 2.02 Å. The V(1)-F(4) bond length is 1.94 Å. The V(1)-F(5) bond length is 1.94 Å. O(1) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(3), and one V(1) atom.