Materials Data on Cs2CoI4 by Materials Project

Abstract

Cs2CoI4 crystallizes in the orthorhombic Pnma 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.27 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Co–I bond distances ranging from 2.58–2.60 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom.