Materials Data on Cs2LiI3 by Materials Project

Abstract

Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.