Materials Data on Li3ThF7 by Materials Project

Abstract

Li3ThF7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.89 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra, corners with four equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. Th4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.15 Å) and four longer (2.25 Å) Th–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Th4+ atom.