Materials Data on Cs2Li3Br5 by Materials Project

Abstract

Cs2Li3Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.18 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with three equivalent LiBr4 tetrahedra and edges with two equivalent LiBr6 octahedra. There are a spread of Li–Br bond distances ranging from 2.50–2.57 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with two equivalent LiBr6 octahedra and edges with four equivalent LiBr4 tetrahedra. There are two shorter (2.85 Å) and four longer (2.91 Å) Li–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ and three Li1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.