Materials Data on PuAlNi by Materials Project

Abstract

PuNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are one shorter (2.77 Å) and four longer (2.81 Å) Pu–Ni bond lengths. There are two shorter (2.97 Å) and four longer (3.16 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–2.81 Å. There are a spread of Pu–Al bond distances ranging from 2.96–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pu and three Al atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pu and six Al atoms. All Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two Al atoms. The Al–Al bond length is 2.66 Å.