Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(8), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(9), one F(2), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(3), one O(6), one O(7), one F(1), and one F(3) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the seventh Fe site, Fe(7) is bonded to one O(4), one O(5), one O(8), one O(9), one F(2), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the eighth Fe site, Fe(8) is bonded to one O(2), one O(4), one O(5), one O(8), one O(9), and one F(4) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(8) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(7), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom.
Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(8), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(1)-O(10) 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 1.94 Å. The Fe(1)-O(8) bond length is 2.01 Å. The Fe(1)-F(2) bond length is 2.08 Å. The Fe(1)-F(5) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(9), one F(2), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 1.96 Å. The Fe(2)-O(9) bond length is 1.91 Å. The Fe(2)-F(2) bond length is 2.04 Å. The Fe(2)-F(3) bond length is 2.06 Å. The Fe(2)-F(5) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(3)-O(1) bond length is 1.92 Å. The Fe(3)-O(4) bond length is 1.97 Å. The Fe(3)-O(6) bond length is 1.93 Å. The Fe(3)-F(1) bond length is 2.03 Å. The Fe(3)-F(4) bond length is 2.05 Å. The Fe(3)-F(6) bond length is 2.09 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(4)-O(1) bond length is 1.92 Å. The Fe(4)-O(5) bond length is 2.00 Å. The Fe(4)-O(7) bond length is 1.95 Å. The Fe(4)-F(1) bond length is 2.02 Å. The Fe(4)-F(4) bond length is 2.04 Å. The Fe(4)-F(6) bond length is 2.08 Å. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(3), one O(6), one O(7), one F(1), and one F(3) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(5)-O(10) bond length is 1.96 Å. The Fe(5)-O(3) bond length is 2.00 Å. The Fe(5)-O(6) bond length is 1.92 Å. The Fe(5)-O(7) bond length is 1.95 Å. The Fe(5)-F(1) bond length is 2.38 Å. The Fe(5)-F(3) bond length is 2.11 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Fe(6)-O(1) bond length is 1.95 Å. The Fe(6)-O(3) bond length is 2.00 Å. The Fe(6)-O(6) bond length is 1.94 Å. The Fe(6)-O(7) bond length is 1.97 Å. The Fe(6)-F(3) bond length is 2.10 Å. The Fe(6)-F(5) bond length is 2.25 Å. In the seventh Fe site, Fe(7) is bonded to one O(4), one O(5), one O(8), one O(9), one F(2), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. The Fe(7)-O(4) bond length is 1.91 Å. The Fe(7)-O(5) bond length is 1.92 Å. The Fe(7)-O(8) bond length is 1.96 Å. The Fe(7)-O(9) bond length is 1.91 Å. The Fe(7)-F(2) bond length is 2.14 Å. The Fe(7)-F(6) bond length is 2.15 Å. In the eighth Fe site, Fe(8) is bonded to one O(2), one O(4), one O(5), one O(8), one O(9), and one F(4) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(8)-O(2) bond length is 2.00 Å. The Fe(8)-O(4) bond length is 1.98 Å. The Fe(8)-O(5) bond length is 2.01 Å. The Fe(8)-O(8) bond length is 2.01 Å. The Fe(8)-O(9) bond length is 1.99 Å. The Fe(8)-F(4) bond length is 2.41 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(8) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(7), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom.