Materials Data on Yb3Cu6Sn5 by Materials Project

Yb3Cu6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted YbCu4Sn8 cuboctahedra that share edges with two equivalent SnYb4Cu8 cuboctahedra and faces with two equivalent YbCu4Sn8 cuboctahedra. All Yb–Cu bond lengths are 3.15 Å. All Yb–Sn bond lengths are 3.46 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Cu and eight Sn atoms. There are two shorter (3.06 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.21–3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Yb, four equivalent Cu, and four Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.67 Å) and two longer (2.92 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Yb, two equivalent Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded to four equivalent Yb and eight Cu atoms to form SnYb4Cu8 cuboctahedra that share edges with two equivalent YbCu4Sn8 cuboctahedra and faces with two equivalent SnYb4Cu8 cuboctahedra.