Materials Data on PrAl3Cu by Materials Project

Abstract

PrCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.33 Å. There are four shorter (3.17 Å) and eight longer (3.42 Å) Pr–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.42 Å) and four longer (2.47 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Pr, two equivalent Cu, and two equivalent Al atoms.