MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one O(7), and one F(1) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O5F octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-55°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(7), one O(9), and one F(2) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 29-57°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(8), and one F(1) atom. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), 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 3-coordinate geometry to one Mg(1), one Fe(5), and one Fe(6) 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(6) atom.
MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one O(7), and one F(1) atom. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(4) bond length is 2.04 Å. The Mg(1)-O(5) bond length is 2.08 Å. The Mg(1)-O(6) bond length is 2.45 Å. The Mg(1)-O(7) bond length is 1.94 Å. The Mg(1)-F(1) bond length is 1.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(10) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 1.93 Å. The Fe(1)-O(8) bond length is 1.98 Å. The Fe(1)-O(9) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 2.37 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O5F octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-55°. The Fe(2)-O(1) bond length is 2.03 Å. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(6) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 1.90 Å. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(7), one O(9), and one F(2) atom. The Fe(3)-O(10) bond length is 2.52 Å. The Fe(3)-O(2) bond length is 1.99 Å. The Fe(3)-O(5) bond length is 1.88 Å. The Fe(3)-O(7) bond length is 2.11 Å. The Fe(3)-O(9) bond length is 2.18 Å. The Fe(3)-F(2) bond length is 1.98 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 29-57°. The Fe(4)-O(10) bond length is 2.05 Å. The Fe(4)-O(2) bond length is 1.98 Å. The Fe(4)-O(3) bond length is 1.94 Å. The Fe(4)-O(5) bond length is 2.15 Å. The Fe(4)-O(7) bond length is 2.07 Å. The Fe(4)-O(9) bond length is 2.18 Å. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(8), and one F(1) atom. The Fe(5)-O(1) bond length is 1.99 Å. The Fe(5)-O(2) bond length is 2.00 Å. The Fe(5)-O(6) bond length is 2.00 Å. The Fe(5)-O(7) bond length is 2.08 Å. The Fe(5)-O(8) bond length is 2.00 Å. The Fe(5)-F(1) bond length is 2.46 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. The Fe(6)-O(10) bond length is 1.96 Å. The Fe(6)-O(3) bond length is 1.95 Å. The Fe(6)-O(6) bond length is 2.05 Å. The Fe(6)-O(9) bond length is 2.01 Å. The Fe(6)-F(1) bond length is 2.05 Å. The Fe(6)-F(2) bond length is 2.06 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), 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 3-coordinate geometry to one Mg(1), one Fe(5), and one Fe(6) 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(6) atom.