Materials Data on YSn3 by Materials Project

Abstract

YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Sn atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Y and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.