Materials Data on Cs2FeCl5O by Materials Project

Abstract

Cs2FeOCl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to two equivalent O and nine Cl atoms. Both Cs–O bond lengths are 3.68 Å. There are eight shorter (3.62 Å) and one longer (3.95 Å) Cs–Cl bond lengths. In the second Cs site, Cs is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.83 Å. Fe is bonded in an octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.79 Å. There are one shorter (2.29 Å) and four longer (2.40 Å) Fe–Cl bond lengths. O is bonded in a single-bond geometry to two equivalent Cs and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three Cs and one Fe atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four Cs and one Fe atom.