Materials Data on Cs3LiBr4 by Materials Project

Abstract

Cs3LiBr4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.54–3.87 Å. Li1+ is bonded to four Br1- atoms to form corner-sharing LiBr4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Li–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Li1+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form face-sharing BrCs6 octahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Li1+ atoms.