Materials Data on Y3(CuSn)4 by Materials Project

Y3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Sn atoms to form distorted edge-sharing YSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.18 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. All Y–Cu bond lengths are 3.19 Å. There are two shorter (3.19 Å) and four longer (3.28 Å) Y–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Y, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.