Materials Data on Cs3CoI5 by Materials Project

Abstract

Cs3CoI5 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 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second 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 3.89–4.40 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Co–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.