Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight 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), one F(1), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms.
Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(2)OF5 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There is one shorter (1.90 Å) and one longer (1.95 Å) Fe(1)-O(1) bond length. There is one shorter (2.12 Å) and one longer (2.13 Å) Fe(1)-F(1) bond length. Both Fe(1)-F(2) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(2)-O(1) bond length is 1.98 Å. The Fe(2)-F(1) bond length is 2.17 Å. There are two shorter (2.12 Å) and two longer (2.14 Å) Fe(2)-F(2) bond lengths. O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms.