Materials Data on Yb2Sn2Au3 by Materials Project

Abstract

Yb2Au3Sn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to seven Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.43 Å. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to six equivalent Au and six equivalent Sn atoms to form distorted face-sharing YbSn6Au6 cuboctahedra. All Yb–Au bond lengths are 3.26 Å. All Yb–Sn bond lengths are 3.40 Å. In the third Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Au and six equivalent Sn atoms. There are six shorter (3.00 Å) and two longer (3.08 Å) Yb–Au bond lengths. All Yb–Sn bond lengths are 3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.89 Å) and three longer (3.00 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Yb and three equivalent Sn atoms. All Au–Sn bond lengths are 2.80 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to four Yb and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (3.09 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and four Au atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to six Yb and seven Au atoms.