Materials Data on CsLiSO4 by Materials Project

Abstract

LiCsSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.23 Å. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.92 Å) Li–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Li1+, and one S6+ atom.