Materials Data on Yb(AlCu)6 by Materials Project

Abstract

Yb(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.31 Å) Yb–Cu bond lengths. There are a spread of Yb–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, four Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Al6Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. There are a spread of Cu–Al bond distances ranging from 2.52–2.65 Å. In the second Cu site, Cu is bonded to two equivalent Yb, four equivalent Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.65–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, six Cu, and three Al atoms. There are one shorter (2.61 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Yb, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, six Cu, and four Al atoms.