MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), one F(5), and one F(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(5), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear 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 one V(1) and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) 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 water-like geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom.
MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), one F(5), and one F(6) atom. The Mg(1)-F(1) bond length is 1.94 Å. The Mg(1)-F(3) bond length is 1.97 Å. The Mg(1)-F(4) bond length is 1.93 Å. The Mg(1)-F(5) bond length is 1.96 Å. The Mg(1)-F(6) bond length is 2.13 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(5), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. The V(1)-O(1) bond length is 1.68 Å. The V(1)-O(2) bond length is 1.96 Å. The V(1)-F(1) bond length is 1.93 Å. The V(1)-F(2) bond length is 1.97 Å. The V(1)-F(5) bond length is 1.94 Å. The V(1)-F(6) bond length is 2.20 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. The V(2)-O(1) bond length is 1.95 Å. The V(2)-O(2) bond length is 1.70 Å. The V(2)-F(2) bond length is 2.01 Å. The V(2)-F(3) bond length is 1.94 Å. The V(2)-F(4) bond length is 1.95 Å. The V(2)-F(6) bond length is 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear 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 one V(1) and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) 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 water-like geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom.