Materials Data on Li2PtF6 by Materials Project

Abstract

Li2PtF6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent PtF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PtF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.02–2.12 Å. Pt4+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Pt–F bond lengths are 1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pt4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pt4+ atom.