Materials Data on FeH2Cl5O3 by Materials Project

Abstract

FeH2O3Cl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeH2O3Cl5 ribbons oriented in the (0, 1, 0) direction. Fe is bonded in a distorted tetrahedral geometry to one O and three Cl atoms. The Fe–O bond length is 1.89 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Fe–Cl bond lengths. H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.69 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Cl atom. The O–Cl bond length is 1.62 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Fe and one H atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one O atom.