MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), two equivalent O(8), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Fe site, Fe(2) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the fifth Fe site, Fe(5) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-67°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms.
MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), two equivalent O(8), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. The Mg(1)-O(10) bond length is 2.12 Å. The Mg(1)-O(2) bond length is 2.04 Å. There is one shorter (2.11 Å) and one longer (2.12 Å) Mg(1)-O(8) bond length. There is one shorter (2.04 Å) and one longer (2.05 Å) Mg(1)-F(1) bond length. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.96 Å. Both Fe(1)-O(5) bond lengths are 1.92 Å. There is one shorter (2.13 Å) and one longer (2.17 Å) Fe(1)-F(2) bond length. In the second Fe site, Fe(2) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(9) bond length is 2.05 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe(2)-O(1) bond length. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe(2)-O(3) bond length. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms. The Fe(3)-O(2) bond length is 2.07 Å. The Fe(3)-O(6) bond length is 1.96 Å. Both Fe(3)-O(4) bond lengths are 1.88 Å. There is one shorter (2.47 Å) and one longer (2.53 Å) Fe(3)-F(1) bond length. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 43-68°. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe(4)-O(10) bond length. Both Fe(4)-O(7) bond lengths are 1.93 Å. The Fe(4)-F(2) bond length is 2.00 Å. In the fifth Fe site, Fe(5) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-67°. The Fe(5)-O(5) bond length is 1.95 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Fe(5)-O(2) bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe(5)-O(6) bond length. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. The Fe(6)-O(10) bond length is 2.09 Å. The Fe(6)-O(7) bond length is 1.95 Å. There is one shorter (1.97 Å) and one longer (2.19 Å) Fe(6)-O(8) bond length. There is one shorter (1.91 Å) and one longer (1.98 Å) Fe(6)-O(9) bond length. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms.