Fe2F5(H2O)2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-47°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms.
Fe2F5(H2O)2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe(1)-O(1) bond lengths are 2.10 Å. All Fe(1)-F(1) bond lengths are 2.14 Å. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-47°. Both Fe(2)-F(2) bond lengths are 1.98 Å. All Fe(2)-F(1) bond lengths are 1.95 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. O(1) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms.