Materials Data on LiCeSn by Materials Project

Abstract

LiCeSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to five Ce and four Sn atoms. There are a spread of Li–Ce bond distances ranging from 3.18–3.46 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.33 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ce and four Sn atoms. There are three shorter (3.23 Å) and three longer (3.55 Å) Li–Ce bond lengths. There are three shorter (2.80 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Li and six equivalent Sn atoms. There are three shorter (3.26 Å) and three longer (3.42 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.30–3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ce atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ce atoms.