Materials Data on ScCu4Sn by Materials Project

Abstract

ScCu4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Sn atoms. All Sc–Cu bond lengths are 2.94 Å. All Sc–Sn bond lengths are 3.08 Å. Cu is bonded to three equivalent Sc, six equivalent Cu, and three equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSc3Cu6Sn3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.95 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Sc and twelve equivalent Cu atoms.