Materials Data on LiAuF4 by Materials Project

Abstract

LiAuF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.25 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.20 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Au3+ atom.