MgFe3(OF)3 is Ilmenite-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 MgO3F3 octahedra that share corners with three equivalent Fe(2)O3F3 octahedra and  a faceface with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are three inequivalent Fe sites. In the first Fe site, Fe(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. In the second Fe site, Fe(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 FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the third Fe site, Fe(3) 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 three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom.
MgFe3(OF)3 is Ilmenite-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 MgO3F3 octahedra that share corners with three equivalent Fe(2)O3F3 octahedra and  a faceface with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 2.13 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-F(1) bond length is 2.05 Å. The Mg(1)-F(2) bond length is 2.05 Å. The Mg(1)-F(3) bond length is 2.06 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(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 Fe(1)-O(1) bond length is 1.90 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.90 Å. The Fe(1)-F(1) bond length is 2.26 Å. The Fe(1)-F(2) bond length is 2.34 Å. The Fe(1)-F(3) bond length is 2.25 Å. In the second Fe site, Fe(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 FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(2) bond length is 2.06 Å. The Fe(2)-O(3) bond length is 2.14 Å. The Fe(2)-F(1) bond length is 2.21 Å. The Fe(2)-F(2) bond length is 2.12 Å. The Fe(2)-F(3) bond length is 2.23 Å. In the third Fe site, Fe(3) 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 Fe(3)-O(1) bond length is 1.99 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(3) bond length is 1.99 Å. The Fe(3)-F(1) bond length is 2.47 Å. The Fe(3)-F(2) bond length is 2.52 Å. The Fe(3)-F(3) bond length is 2.43 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom.