Materials Data on Li2CaHfF8 by Materials Project

Abstract

Li2CaHfF8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.32 Å) and four longer (2.41 Å) Ca–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.09 Å) and four longer (2.16 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom.