Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.
Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe(1)-O(1) bond length. The Fe(1)-F(1) bond length is 2.07 Å. The Fe(1)-F(4) bond length is 2.03 Å. There is one shorter (2.15 Å) and one longer (2.24 Å) Fe(1)-F(3) bond length. In the second Fe site, Fe(2) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe(2)-O(2) bond length. The Fe(2)-F(1) bond length is 2.07 Å. The Fe(2)-F(2) bond length is 2.02 Å. The Fe(2)-F(3) bond length is 2.20 Å. The Fe(2)-F(4) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(3)-O(1) bond length is 2.04 Å. The Fe(3)-O(2) bond length is 2.05 Å. The Fe(3)-F(1) bond length is 2.15 Å. The Fe(3)-F(4) bond length is 2.27 Å. There is one shorter (2.07 Å) and one longer (2.19 Å) Fe(3)-F(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.