Materials Data on Sr6Li23 by Materials Project

Abstract

Li23Sr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted q6 geometry to nine Li and three equivalent Sr atoms. There are a spread of Li–Li bond distances ranging from 3.02–3.19 Å. All Li–Sr bond lengths are 3.73 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All Li–Li bond lengths are 3.11 Å. In the third Li site, Li is bonded to eight Li and four equivalent Sr atoms to form a mixture of face and corner-sharing LiSr4Li8 cuboctahedra. All Li–Li bond lengths are 3.23 Å. All Li–Sr bond lengths are 3.75 Å. In the fourth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Sr atoms. All Li–Sr bond lengths are 3.60 Å. Sr is bonded in a 12-coordinate geometry to twelve Li and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.31 Å.