MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(4), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra,  a cornercorner with one Fe(4)O5F pentagonal pyramid,  a cornercorner with one Fe(6)O5F pentagonal pyramid, edges with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(2)O5F octahedra,  a faceface with one Fe(4)O5F pentagonal pyramid, and  a faceface with one Fe(6)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O5F pentagonal pyramids, corners with four equivalent Fe(4)O5F pentagonal pyramids,  an edgeedge with one Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one F(1) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F pentagonal pyramids, corners with four equivalent Fe(6)O5F pentagonal pyramids,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F pentagonal pyramids, corners with two equivalent Fe(6)O5F pentagonal pyramids,  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 44-48°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one F(2) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O5F pentagonal pyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-63°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), one O(7), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O5F pentagonal pyramid, and  an edgeedge with one Fe(6)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-52°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(4)O5F pentagonal pyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-63°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(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 F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom.
MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(4), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra,  a cornercorner with one Fe(4)O5F pentagonal pyramid,  a cornercorner with one Fe(6)O5F pentagonal pyramid, edges with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(2)O5F octahedra,  a faceface with one Fe(4)O5F pentagonal pyramid, and  a faceface with one Fe(6)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-48°. The Mg(1)-O(10) bond length is 2.01 Å. The Mg(1)-O(2) bond length is 2.01 Å. The Mg(1)-O(4) bond length is 1.96 Å. The Mg(1)-O(8) bond length is 1.96 Å. The Mg(1)-F(1) bond length is 2.06 Å. The Mg(1)-F(2) bond length is 2.06 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O5F pentagonal pyramids, corners with four equivalent Fe(4)O5F pentagonal pyramids,  an edgeedge with one Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(6) bond length is 1.94 Å. The Fe(1)-O(8) bond length is 1.98 Å. The Fe(1)-F(2) bond length is 2.46 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one F(1) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F pentagonal pyramids, corners with four equivalent Fe(6)O5F pentagonal pyramids,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(2)-O(10) bond length is 2.01 Å. The Fe(2)-O(3) bond length is 1.94 Å. The Fe(2)-O(4) bond length is 1.99 Å. The Fe(2)-O(7) bond length is 1.99 Å. The Fe(2)-O(8) bond length is 2.02 Å. The Fe(2)-F(1) bond length is 2.42 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F pentagonal pyramids, corners with two equivalent Fe(6)O5F pentagonal pyramids,  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 44-48°. The Fe(3)-O(1) bond length is 2.18 Å. The Fe(3)-O(3) bond length is 1.91 Å. The Fe(3)-O(5) bond length is 1.97 Å. The Fe(3)-O(6) bond length is 1.91 Å. The Fe(3)-O(7) bond length is 1.96 Å. The Fe(3)-O(9) bond length is 2.33 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one F(2) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O5F pentagonal pyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-63°. The Fe(4)-O(1) bond length is 1.91 Å. The Fe(4)-O(10) bond length is 2.21 Å. The Fe(4)-O(2) bond length is 1.91 Å. The Fe(4)-O(4) bond length is 2.17 Å. The Fe(4)-O(6) bond length is 1.97 Å. The Fe(4)-F(2) bond length is 2.25 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), one O(7), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O5F pentagonal pyramid, and  an edgeedge with one Fe(6)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-52°. The Fe(5)-O(1) bond length is 1.94 Å. The Fe(5)-O(5) bond length is 2.00 Å. The Fe(5)-O(7) bond length is 2.00 Å. The Fe(5)-O(9) bond length is 1.91 Å. The Fe(5)-F(1) bond length is 2.10 Å. The Fe(5)-F(2) bond length is 2.10 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(4)O5F pentagonal pyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-63°. The Fe(6)-O(10) bond length is 1.91 Å. The Fe(6)-O(2) bond length is 2.20 Å. The Fe(6)-O(3) bond length is 1.97 Å. The Fe(6)-O(8) bond length is 2.16 Å. The Fe(6)-O(9) bond length is 1.90 Å. The Fe(6)-F(1) bond length is 2.29 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(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 F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom.