Materials Data on PrAl4Ni by Materials Project

Abstract

PrNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Pr–Ni bond lengths are 3.32 Å. There are a spread of Pr–Al bond distances ranging from 3.04–3.34 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Pr and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Pr and six Al atoms. There are four shorter (2.92 Å) and two longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Pr, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three equivalent Ni, and one Al atom.