MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) 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 distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom.
MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. The Mg(1)-O(1) bond length is 2.17 Å. The Mg(1)-O(2) bond length is 2.17 Å. The Mg(1)-O(3) bond length is 2.16 Å. The Mg(1)-O(4) bond length is 2.16 Å. The Mg(1)-F(1) bond length is 1.96 Å. The Mg(1)-F(2) bond length is 1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 2.15 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 2.33 Å. The Fe(1)-F(1) bond length is 2.60 Å. The Fe(1)-F(2) bond length is 2.17 Å. The Fe(1)-F(4) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(2) bond length is 2.18 Å. The Fe(2)-O(3) bond length is 2.24 Å. The Fe(2)-O(4) bond length is 2.15 Å. The Fe(2)-F(2) bond length is 2.13 Å. The Fe(2)-F(3) bond length is 2.49 Å. The Fe(2)-F(4) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. The Fe(3)-O(1) bond length is 2.15 Å. The Fe(3)-O(2) bond length is 1.99 Å. The Fe(3)-O(3) bond length is 2.35 Å. The Fe(3)-O(4) bond length is 1.97 Å. The Fe(3)-F(1) bond length is 2.17 Å. The Fe(3)-F(2) bond length is 2.59 Å. The Fe(3)-F(3) bond length is 2.02 Å. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom. The Fe(4)-O(1) bond length is 2.18 Å. The Fe(4)-O(2) bond length is 2.13 Å. The Fe(4)-O(3) bond length is 2.15 Å. The Fe(4)-O(4) bond length is 2.25 Å. The Fe(4)-F(1) bond length is 2.13 Å. The Fe(4)-F(3) bond length is 2.12 Å. The Fe(4)-F(4) bond length is 2.48 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) 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 distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom.