Materials Data on LiCdFeF6 by Materials Project

Abstract

LiFeCdF6 is beta Vanadium nitride-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 CdF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.05 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–F bond lengths are 1.96 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Cd2+ atom.