Materials Data on LiLuSn2 by Materials Project

Abstract

LiLuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Lu and five Sn atoms. All Li–Lu bond lengths are 3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Lu is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.31–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Lu atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Lu atoms to form a mixture of edge and face-sharing SnLi4Lu4 tetrahedra.