Materials Data on Li5H9Pt2 by Materials Project

Abstract

Li5Pt2H9 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H+0.11- atoms. There are a spread of Li–H bond distances ranging from 2.13–2.22 Å. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent H+0.11- atoms. All Li–H bond lengths are 2.31 Å. Pt2- is bonded to five H+0.11- atoms to form distorted corner-sharing PtH5 square pyramids. There is four shorter (1.65 Å) and one longer (1.86 Å) Pt–H bond length. There are two inequivalent H+0.11- sites. In the first H+0.11- site, H+0.11- is bonded in an octahedral geometry to four equivalent Li1+ and two equivalent Pt2- atoms. In the second H+0.11- site, H+0.11- is bonded in a 4-coordinate geometry to three Li1+ and one Pt2- atom.