Materials Data on PrAlNi4 by Materials Project

Abstract

PrNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Pr–Ni bond distances ranging from 2.83–3.20 Å. All Pr–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Pr, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pr and eight Ni atoms.