Materials Data on Cs2LiAl3F12 by Materials Project

Abstract

Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are three shorter (3.05 Å) and three longer (3.25 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–74°. All Li–F bond lengths are 2.11 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There is two shorter (1.78 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one Al3+ atom.