Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(3), 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 42-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(3), 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 42-52°. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) 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.
Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(3), 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 42-53°. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe(1)-O(1) bond length. The Fe(1)-F(1) bond length is 2.10 Å. The Fe(1)-F(3) bond length is 2.14 Å. There is one shorter (2.08 Å) and one longer (2.17 Å) Fe(1)-F(2) bond length. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(3), 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 42-52°. Both Fe(2)-O(1) bond lengths are 1.93 Å. The Fe(2)-F(1) bond length is 2.12 Å. The Fe(2)-F(3) bond length is 2.08 Å. Both Fe(2)-F(2) bond lengths are 2.19 Å. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) 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.