Materials Data on Cs2Li3I5 by Materials Project

Abstract

Cs2Li3I5 crystallizes in the triclinic P1 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 3.87–4.44 Å. In the second 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 3.88–4.41 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with three LiI4 tetrahedra and edges with two equivalent LiI6 octahedra. There are a spread of Li–I bond distances ranging from 2.74–2.79 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share edges with two equivalent LiI6 octahedra and edges with four LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 3.11–3.21 Å. In the third Li1+ site, Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with three LiI4 tetrahedra and edges with two equivalent LiI6 octahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Li–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the fifth I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Li1+ atoms.