Materials Data on LiCaUF8 by Materials Project

Abstract

LiCaUF8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.95 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.35 Å) and four longer (2.42 Å) Ca–F bond lengths. U5+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.18 Å) and four longer (2.25 Å) U–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 U5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one U5+ atom.