Materials Data on Yb(Ga2Cu)4 by Materials Project

Abstract

Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Ga atoms. All Yb–Cu bond lengths are 3.40 Å. There are four shorter (3.08 Å) and eight longer (3.24 Å) Yb–Ga bond lengths. Cu is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form a mixture of distorted face, edge, and corner-sharing CuYb2Ga8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.60 Å) and four longer (2.71 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.88 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.