Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Fe(1) is bonded in an octahedral geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom.
Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Both Cs(1)-F(2) bond lengths are 3.20 Å. There are two shorter (3.04 Å) and two longer (3.48 Å) Cs(1)-F(1) bond lengths. There are two shorter (3.32 Å) and two longer (3.35 Å) Cs(1)-F(3) bond lengths. Fe(1) is bonded in an octahedral geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-F(2) bond length is 1.91 Å. Both Fe(1)-F(1) bond lengths are 1.95 Å. Both Fe(1)-F(3) bond lengths are 1.95 Å. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom.