Materials Data on Cs3Li2I5 by Materials Project

Abstract

Cs3Li2I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 3.81–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the third 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 3.94–4.38 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.75–2.88 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two Li1+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Li1+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.