Materials Data on Li2PdF6 by Materials Project

Abstract

Li2PdF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm 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 PdF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (2.07 Å) and two longer (2.08 Å) Li–F bond lengths. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Pd–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom.