Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Nb(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. Nb(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbOF5 octahedra that share corners with twelve equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom.
Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Nb(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-F(1) bond length is 2.00 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Li(1)-F(2) bond length. There is one shorter (2.06 Å) and one longer (2.10 Å) Li(1)-F(3) bond length. Nb(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbOF5 octahedra that share corners with twelve equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. The Nb(1)-O(1) bond length is 1.78 Å. The Nb(1)-F(1) bond length is 2.15 Å. Both Nb(1)-F(2) bond lengths are 2.00 Å. Both Nb(1)-F(3) bond lengths are 2.00 Å. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom.