Materials Data on Cs2IrCl5O by Materials Project

Abstract

Cs2IrOCl5 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 11-coordinate geometry to two equivalent O2- and nine Cl1- atoms. Both Cs–O bond lengths are 3.66 Å. There are a spread of Cs–Cl bond distances ranging from 3.62–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–3.89 Å. Ir5+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ir–O bond length is 1.81 Å. There are four shorter (2.37 Å) and one longer (2.41 Å) Ir–Cl bond lengths. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ir5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ir5+ atom.