MgTi2(OF2)2 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. Ti(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form TiO2F4 octahedra that share corners with six equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-31°. O(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms.
MgTi2(OF2)2 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. All Mg(1)-O(1) bond lengths are 2.45 Å. Ti(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form TiO2F4 octahedra that share corners with six equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-31°. Both Ti(1)-O(1) bond lengths are 2.02 Å. The Ti(1)-F(2) bond length is 1.98 Å. The Ti(1)-F(3) bond length is 2.02 Å. Both Ti(1)-F(1) bond lengths are 1.95 Å. O(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms.