MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom.
MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. The Mg(1)-O(1) bond length is 2.15 Å. The Mg(1)-O(2) bond length is 2.05 Å. The Mg(1)-O(3) bond length is 2.03 Å. The Mg(1)-F(1) bond length is 2.25 Å. The Mg(1)-F(2) bond length is 1.99 Å. The Mg(1)-F(3) bond length is 1.99 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. The V(1)-O(1) bond length is 2.05 Å. The V(1)-O(2) bond length is 1.91 Å. The V(1)-O(3) bond length is 1.93 Å. The V(1)-F(1) bond length is 2.16 Å. The V(1)-F(2) bond length is 2.12 Å. The V(1)-F(3) bond length is 2.09 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. The V(2)-O(1) bond length is 1.77 Å. The V(2)-O(2) bond length is 1.86 Å. The V(2)-O(3) bond length is 1.90 Å. The V(2)-F(1) bond length is 1.97 Å. The V(2)-F(2) bond length is 2.27 Å. The V(2)-F(3) bond length is 2.22 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom.