MgV4O7F5 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(7), one F(2), one F(3), and one F(5) 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(4), one O(6), one F(2), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one F(3), and one F(5) atom. In the third V site, V(3) is bonded to one O(4), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(4)O3F3 octahedra and corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. In the fourth V site, V(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 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 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(2) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), 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 distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom.
MgV4O7F5 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(7), one F(2), one F(3), and one F(5) atom. The Mg(1)-O(1) bond length is 2.09 Å. The Mg(1)-O(3) bond length is 2.04 Å. The Mg(1)-O(7) bond length is 2.13 Å. The Mg(1)-F(2) bond length is 2.01 Å. The Mg(1)-F(3) bond length is 2.07 Å. The Mg(1)-F(5) bond length is 2.23 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(4), one O(6), one F(2), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. The V(1)-O(2) bond length is 2.03 Å. The V(1)-O(3) bond length is 1.76 Å. The V(1)-O(4) bond length is 2.04 Å. The V(1)-O(6) bond length is 1.91 Å. The V(1)-F(2) bond length is 2.00 Å. The V(1)-F(4) bond length is 1.93 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one F(3), and one F(5) atom. The V(2)-O(1) bond length is 1.91 Å. The V(2)-O(2) bond length is 1.68 Å. The V(2)-O(3) bond length is 2.25 Å. The V(2)-O(5) bond length is 2.05 Å. The V(2)-F(3) bond length is 2.03 Å. The V(2)-F(5) bond length is 1.97 Å. In the third V site, V(3) is bonded to one O(4), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(4)O3F3 octahedra and corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. The V(3)-O(4) bond length is 1.71 Å. The V(3)-O(6) bond length is 1.71 Å. The V(3)-O(7) bond length is 1.77 Å. The V(3)-F(1) bond length is 1.98 Å. The V(3)-F(2) bond length is 2.24 Å. The V(3)-F(4) bond length is 2.30 Å. In the fourth V site, V(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 19-47°. The V(4)-O(1) bond length is 1.92 Å. The V(4)-O(5) bond length is 1.73 Å. The V(4)-O(7) bond length is 2.02 Å. The V(4)-F(1) bond length is 2.02 Å. The V(4)-F(3) bond length is 2.03 Å. The V(4)-F(5) bond length is 2.03 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 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 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(2) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), 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 distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom.