Materials Data on LiErSn by Materials Project

Abstract

LiErSn 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 3-coordinate geometry to six Er and four Sn atoms. There are a spread of Li–Er bond distances ranging from 3.11–3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.21 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.44 Å) Li–Er bond lengths. There are three shorter (2.73 Å) and one longer (2.95 Å) Li–Sn bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.33 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.35 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Er atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Er atoms.