Materials Data on Sc2Ga3Cu by Materials Project

Abstract

Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Cu and ten Ga atoms to form a mixture of edge and face-sharing ScGa10Cu2 cuboctahedra. Both Sc–Cu bond lengths are 2.94 Å. There are a spread of Sc–Ga bond distances ranging from 2.96–3.03 Å. In the second Sc site, Sc is bonded to four equivalent Cu and eight Ga atoms to form a mixture of edge and face-sharing ScGa8Cu4 cuboctahedra. All Sc–Cu bond lengths are 2.96 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.99 Å. Cu is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Cu, and two equivalent Ga atoms.