MgVOF2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to two equivalent O(1), one F(1), and two equivalent F(2) atoms to form MgO2F3 trigonal bipyramids that share corners with two equivalent V(1)O2F4 octahedra, corners with four equivalent Mg(1)O2F3 trigonal bipyramids, and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with two equivalent Mg(1)O2F3 trigonal bipyramids, edges with two equivalent V(1)O2F4 octahedra, and edges with four equivalent Mg(1)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. O(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent V(1) atoms.
MgVOF2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to two equivalent O(1), one F(1), and two equivalent F(2) atoms to form MgO2F3 trigonal bipyramids that share corners with two equivalent V(1)O2F4 octahedra, corners with four equivalent Mg(1)O2F3 trigonal bipyramids, and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Both Mg(1)-O(1) bond lengths are 1.97 Å. The Mg(1)-F(1) bond length is 1.96 Å. Both Mg(1)-F(2) bond lengths are 2.08 Å. V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with two equivalent Mg(1)O2F3 trigonal bipyramids, edges with two equivalent V(1)O2F4 octahedra, and edges with four equivalent Mg(1)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. Both V(1)-O(1) bond lengths are 2.15 Å. Both V(1)-F(1) bond lengths are 2.18 Å. Both V(1)-F(2) bond lengths are 2.21 Å. O(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent V(1) atoms.