MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F3 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(7), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-69°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(3) atom to form FeO4F square pyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-50°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-69°. There are eight 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(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted 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(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom.
MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(3) bond length is 1.95 Å. The Mg(1)-O(6) bond length is 1.95 Å. The Mg(1)-O(8) bond length is 2.09 Å. The Mg(1)-F(1) bond length is 2.14 Å. The Mg(1)-F(4) bond length is 2.13 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 2.03 Å. The Fe(1)-F(1) bond length is 2.21 Å. The Fe(1)-F(2) bond length is 2.07 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(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F3 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(3) bond length is 1.99 Å. The Fe(2)-O(6) bond length is 1.99 Å. The Fe(2)-O(8) bond length is 2.03 Å. The Fe(2)-F(1) bond length is 1.98 Å. The Fe(2)-F(4) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(7), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. The Fe(3)-O(1) bond length is 2.01 Å. The Fe(3)-O(4) bond length is 1.97 Å. The Fe(3)-O(7) bond length is 1.96 Å. The Fe(3)-F(2) bond length is 1.94 Å. The Fe(3)-F(3) bond length is 2.30 Å. The Fe(3)-F(4) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-69°. The Fe(4)-O(2) bond length is 1.97 Å. The Fe(4)-O(3) bond length is 2.11 Å. The Fe(4)-O(5) bond length is 1.94 Å. The Fe(4)-O(6) bond length is 2.00 Å. The Fe(4)-O(8) bond length is 2.04 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(3) atom to form FeO4F square pyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-50°. The Fe(5)-O(2) bond length is 1.99 Å. The Fe(5)-O(4) bond length is 1.99 Å. The Fe(5)-O(5) bond length is 1.99 Å. The Fe(5)-O(7) bond length is 1.99 Å. The Fe(5)-F(3) bond length is 2.14 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-69°. The Fe(6)-O(1) bond length is 2.02 Å. The Fe(6)-O(3) bond length is 2.00 Å. The Fe(6)-O(4) bond length is 1.94 Å. The Fe(6)-O(6) bond length is 2.13 Å. The Fe(6)-O(7) bond length is 1.97 Å. There are eight 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(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted 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(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom.