MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(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 distorted MgO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, edges with three equivalent V(1)O3F3 octahedra, and  a faceface with one V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. 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 VO3F3 octahedra that share corners with six equivalent V(2)O3F3 octahedra and edges with three equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. 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 VO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with six equivalent V(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. There are three 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a T-shaped 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) 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(2) atom. In the third F site, F(3) is bonded in a T-shaped 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 to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, edges with three equivalent V(1)O3F3 octahedra, and  a faceface with one V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Mg(1)-O(1) bond length is 2.03 Å. The Mg(1)-O(2) bond length is 2.01 Å. The Mg(1)-O(3) bond length is 2.10 Å. The Mg(1)-F(1) bond length is 2.02 Å. The Mg(1)-F(2) bond length is 2.08 Å. The Mg(1)-F(3) bond length is 2.14 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 VO3F3 octahedra that share corners with six equivalent V(2)O3F3 octahedra and edges with three equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 1.96 Å. The V(1)-F(1) bond length is 2.17 Å. The V(1)-F(2) bond length is 1.98 Å. The V(1)-F(3) bond length is 2.06 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 VO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with six equivalent V(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. The V(2)-O(1) bond length is 1.84 Å. The V(2)-O(2) bond length is 1.85 Å. The V(2)-O(3) bond length is 1.80 Å. The V(2)-F(1) bond length is 2.06 Å. The V(2)-F(2) bond length is 2.43 Å. The V(2)-F(3) bond length is 2.08 Å. There are three 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a T-shaped 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) 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(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom.