Fe2OF3 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), and three equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent F(1), and three equivalent F(3) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. 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 distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent Fe(2) atoms.
Fe2OF3 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), and three equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Fe(1)-O(1) bond lengths are 1.89 Å. The Fe(1)-F(1) bond length is 2.03 Å. There is one shorter (2.08 Å) and two longer (2.18 Å) Fe(1)-F(2) bond lengths. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent F(1), and three equivalent F(3) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(2)-O(1) bond length is 2.04 Å. Both Fe(2)-F(1) bond lengths are 2.14 Å. There are two shorter (2.08 Å) and one longer (2.12 Å) Fe(2)-F(3) bond length. 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 distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent Fe(2) atoms.