Materials Data on Li3AsF6 by Materials Project

Abstract

Li3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.76 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 2.07–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one As3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one As3+ atom. In the third F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one As3+ atom.