MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(6), one O(7), one O(8), one O(9), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(3)O5F octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  a faceface with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(2)O5 square pyramids, and  an edgeedge with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-76°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 45-52°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(9), and one F(3) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted edge-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted edge-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom.
MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(6), one O(7), one O(8), one O(9), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(3)O5F octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  a faceface with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Mg(1)-O(1) bond length is 1.96 Å. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(8) bond length is 2.16 Å. The Mg(1)-O(9) bond length is 2.09 Å. The Mg(1)-F(1) bond length is 2.03 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(2)O5 square pyramids, and  an edgeedge with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(1)-O(3) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(7) bond length is 2.04 Å. The Fe(1)-O(9) bond length is 2.06 Å. The Fe(1)-F(2) bond length is 2.05 Å. The Fe(1)-F(3) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-76°. The Fe(2)-O(1) bond length is 1.95 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.00 Å. The Fe(2)-O(6) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.00 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(3)-O(2) bond length is 1.90 Å. The Fe(3)-O(3) bond length is 1.89 Å. The Fe(3)-O(4) bond length is 1.94 Å. The Fe(3)-O(6) bond length is 1.92 Å. The Fe(3)-O(7) bond length is 2.17 Å. The Fe(3)-F(2) bond length is 2.50 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom. The Fe(4)-O(2) bond length is 1.90 Å. The Fe(4)-O(6) bond length is 2.41 Å. The Fe(4)-O(8) bond length is 1.95 Å. The Fe(4)-O(9) bond length is 2.03 Å. The Fe(4)-F(1) bond length is 2.15 Å. The Fe(4)-F(3) bond length is 1.94 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(5)-O(1) bond length is 2.35 Å. The Fe(5)-O(4) bond length is 1.90 Å. The Fe(5)-O(7) bond length is 1.98 Å. The Fe(5)-O(8) bond length is 2.00 Å. The Fe(5)-F(1) bond length is 2.05 Å. The Fe(5)-F(2) bond length is 1.99 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(9), and one F(3) atom. The Fe(6)-O(1) bond length is 2.02 Å. The Fe(6)-O(2) bond length is 2.04 Å. The Fe(6)-O(4) bond length is 1.97 Å. The Fe(6)-O(5) bond length is 1.95 Å. The Fe(6)-O(9) bond length is 2.06 Å. The Fe(6)-F(3) bond length is 2.60 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted edge-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted edge-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom.