Materials Data on Cs2FeH2Cl5O by Materials Project
Cs2FeH2OCl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.96 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent FeCl5O octahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–4.16 Å. Fe3+ is bonded to one O2- and five Cl1- atoms to form FeCl5O octahedra that share faces with four equivalent CsCl12 cuboctahedra. The Fe–O bond length is 2.19 Å. There are one shorter (2.33 Å) and four longer (2.41 Å) Fe–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to five Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom.