V4O5F7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.
V4O5F7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. The V(1)-O(1) bond length is 1.98 Å. There is one shorter (1.69 Å) and one longer (1.97 Å) V(1)-O(2) bond length. The V(1)-F(1) bond length is 2.09 Å. The V(1)-F(2) bond length is 1.95 Å. The V(1)-F(3) bond length is 1.97 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. The V(2)-O(1) bond length is 1.68 Å. The V(2)-O(3) bond length is 1.81 Å. The V(2)-F(1) bond length is 1.95 Å. The V(2)-F(2) bond length is 2.03 Å. There is one shorter (1.92 Å) and one longer (2.11 Å) V(2)-F(4) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.