CsFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1) and six equivalent Cl(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) 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), one H(1), and one H(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom.
CsFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1) and six equivalent Cl(2) atoms. Both Cs(1)-Cl(1) bond lengths are 3.66 Å. There are a spread of Cs(1)-Cl(2) bond distances ranging from 3.53-3.74 Å. Fe(1) is bonded to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Fe(1)-O(1) bond lengths are 2.16 Å. Both Fe(1)-Cl(1) bond lengths are 2.54 Å. Both Fe(1)-Cl(2) bond lengths are 2.52 Å. There are two inequivalent H sites. In the first H site, 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. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. O(1) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom.