MgV4(OF2)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent O(1) and one F(4) 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(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the second V site, V(2) 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted 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 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a 2-coordinate 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 distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.
MgV4(OF2)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent O(1) and one F(4) atom. Both Mg(1)-O(1) bond lengths are 1.99 Å. The Mg(1)-F(4) bond length is 1.98 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(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(2) bond length is 2.00 Å. The V(1)-F(2) bond length is 1.97 Å. The V(1)-F(3) bond length is 1.97 Å. The V(1)-F(4) bond length is 2.11 Å. The V(1)-F(5) bond length is 1.96 Å. In the second V site, V(2) 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. The V(2)-O(1) bond length is 1.91 Å. The V(2)-O(2) bond length is 1.77 Å. The V(2)-F(1) bond length is 1.98 Å. The V(2)-F(2) bond length is 1.98 Å. The V(2)-F(5) bond length is 1.96 Å. The V(2)-F(6) bond length is 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted 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 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a 2-coordinate 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 distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.