MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one F(1), one F(5), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), one F(2), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. In the third V site, V(3) is bonded to one O(3), one O(5), one F(1), one F(2), one F(4), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(1), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom.
MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one F(1), one F(5), and one F(6) atom. The Mg(1)-O(1) bond length is 2.17 Å. The Mg(1)-O(3) bond length is 1.99 Å. The Mg(1)-O(4) bond length is 2.06 Å. The Mg(1)-F(1) bond length is 2.01 Å. The Mg(1)-F(5) bond length is 2.12 Å. The Mg(1)-F(6) bond length is 2.15 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), one F(2), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. The V(1)-O(2) bond length is 2.01 Å. The V(1)-O(3) bond length is 1.91 Å. The V(1)-O(5) bond length is 1.70 Å. The V(1)-F(2) bond length is 2.00 Å. The V(1)-F(4) bond length is 2.07 Å. The V(1)-F(5) bond length is 2.05 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. The V(2)-O(1) bond length is 2.04 Å. The V(2)-O(2) bond length is 1.67 Å. The V(2)-O(4) bond length is 1.97 Å. The V(2)-F(3) bond length is 1.96 Å. The V(2)-F(5) bond length is 2.26 Å. The V(2)-F(6) bond length is 2.01 Å. In the third V site, V(3) is bonded to one O(3), one O(5), one F(1), one F(2), one F(4), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. The V(3)-O(3) bond length is 1.93 Å. The V(3)-O(5) bond length is 1.91 Å. The V(3)-F(1) bond length is 2.11 Å. The V(3)-F(2) bond length is 1.97 Å. The V(3)-F(4) bond length is 2.02 Å. The V(3)-F(7) bond length is 2.03 Å. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(1), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. The V(4)-O(1) bond length is 1.78 Å. The V(4)-O(4) bond length is 1.89 Å. The V(4)-F(1) bond length is 2.12 Å. The V(4)-F(3) bond length is 1.95 Å. The V(4)-F(6) bond length is 2.05 Å. The V(4)-F(7) bond length is 1.90 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom.