Materials Data on LiGaPdF6 by Materials Project

Abstract

LiPdGaF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Pd–F bond lengths are 2.23 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Pd2+, and one Ga3+ atom.