Materials Data on CsFeH4Cl3O2 by Materials Project
CsFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.74 Å. Fe2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Fe–O bond lengths are 2.16 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Fe–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe2+ atom.