MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and faces with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and faces with two equivalent Mg(1)O5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 38-50°. In the fourth Fe site, Fe(4) 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)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-79°. In the fifth Fe site, Fe(5) 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)O5F octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Mg(1)O5F 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 46-74°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-52°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom.
MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and faces with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-52°. The Mg(1)-O(1) bond length is 2.18 Å. The Mg(1)-O(2) bond length is 2.29 Å. The Mg(1)-O(3) bond length is 1.96 Å. The Mg(1)-O(6) bond length is 2.04 Å. The Mg(1)-O(9) bond length is 2.00 Å. The Mg(1)-F(2) bond length is 2.04 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and faces with two equivalent Mg(1)O5F octahedra. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 2.16 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(9) bond length is 1.90 Å. The Fe(1)-F(2) bond length is 2.16 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-52°. The Fe(2)-O(1) bond length is 2.16 Å. The Fe(2)-O(10) bond length is 1.98 Å. The Fe(2)-O(4) bond length is 2.02 Å. The Fe(2)-O(7) bond length is 2.02 Å. The Fe(2)-O(9) bond length is 1.94 Å. The Fe(2)-F(1) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 38-50°. The Fe(3)-O(10) bond length is 1.97 Å. The Fe(3)-O(2) bond length is 2.08 Å. The Fe(3)-O(5) bond length is 2.01 Å. The Fe(3)-O(8) bond length is 2.02 Å. The Fe(3)-F(1) bond length is 1.96 Å. The Fe(3)-F(2) bond length is 2.06 Å. In the fourth Fe site, Fe(4) 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)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-79°. The Fe(4)-O(1) bond length is 1.96 Å. The Fe(4)-O(3) bond length is 2.05 Å. The Fe(4)-O(4) bond length is 1.90 Å. The Fe(4)-O(6) bond length is 2.08 Å. The Fe(4)-O(7) bond length is 1.95 Å. In the fifth Fe site, Fe(5) 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)O5F octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Mg(1)O5F 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 46-74°. The Fe(5)-O(2) bond length is 2.01 Å. The Fe(5)-O(3) bond length is 1.99 Å. The Fe(5)-O(5) bond length is 1.88 Å. The Fe(5)-O(6) bond length is 1.98 Å. The Fe(5)-O(8) bond length is 1.93 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(6)-O(10) bond length is 1.96 Å. The Fe(6)-O(4) bond length is 1.98 Å. The Fe(6)-O(5) bond length is 2.02 Å. The Fe(6)-O(7) bond length is 1.97 Å. The Fe(6)-O(8) bond length is 2.00 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom.