Materials Data on CsLiCl2 by Materials Project

Abstract

LiClCsCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.86 Å. Li1+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.