Materials Data on LiCS(OF)3 by Materials Project

Abstract

LiCF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SO3Li sheet oriented in the (0, 0, 1) direction. In the SO3Li sheet, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.