Materials Data on FeH8(ClO2)2 by Materials Project

Abstract

FeCl2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.53 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and two H1+ atoms.