Materials Data on LiYbAlF6 by Materials Project

Abstract

LiYbAlF6 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 YbF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–F bond lengths are 2.03 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. All Yb–F bond lengths are 2.26 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb2+, and one Al3+ atom.