Materials Data on YbAlCu5 by Materials Project

Abstract

YbCu5Al crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb is bonded to twelve Cu atoms to form a mixture of distorted edge and face-sharing YbCu12 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.99 Å) Yb–Cu bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a distorted linear geometry to eight Cu and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.61 Å. Both Cu–Al bond lengths are 2.44 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. The Cu–Cu bond length is 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 10-coordinate geometry to ten Cu atoms.