DOI: 10.17188/1676771
title: Materials Data on PuAlFe by Materials Project

description: PuFeAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Fe, and seven Al atoms. There are a spread of Pu–Pu bond distances ranging from 3.09–3.52 Å. There are a spread of Pu–Fe bond distances ranging from 2.94–3.24 Å. There are a spread of Pu–Al bond distances ranging from 3.09–3.18 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. There are one shorter (2.92 Å) and two longer (3.32 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Fe, and seven Al atoms. There are one shorter (3.09 Å) and one longer (3.52 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.94–3.24 Å. There are a spread of Pu–Al bond distances ranging from 3.09–3.18 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. The Pu–Pu bond length is 2.92 Å. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Pu and six Al atoms to form distorted FePu6Al6 cuboctahedra that share corners with four equivalent AlPu6Al2Fe4 cuboctahedra, corners with fourteen FePu6Al6 cuboctahedra, edges with six FePu6Al6 cuboctahedra, faces with four equivalent FePu6Al2Fe4 cuboctahedra, and faces with fourteen AlPu6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.66 Å. In the second Fe site, Fe is bonded to six Pu, four Fe, and two equivalent Al atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with eight FePu6Al6 cuboctahedra, corners with ten AlPu6Al2Fe4 cuboctahedra, edges with two equivalent FePu6Al2Fe4 cuboctahedra, edges with four equivalent AlPu6Al4Fe2 cuboctahedra, faces with eight AlPu6Al2Fe4 cuboctahedra, and faces with ten FePu6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. Both Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six Pu, four equivalent Fe, and two equivalent Al atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with six FePu6Al6 cuboctahedra, corners with twelve AlPu6Al2Fe4 cuboctahedra, edges with six FePu6Al6 cuboctahedra, faces with eight equivalent FePu6Al2Fe4 cuboctahedra, and faces with ten AlPu6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Pu, four Fe, and two equivalent Al atoms to form distorted AlPu6Al2Fe4 cuboctahedra that share corners with four equivalent AlPu6Al4Fe2 cuboctahedra, corners with eight FePu6Al6 cuboctahedra, edges with six equivalent AlPu6Al2Fe4 cuboctahedra, faces with eight AlPu6Al2Fe4 cuboctahedra, and faces with twelve FePu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Pu, two equivalent Fe, and four Al atoms to form distorted AlPu6Al4Fe2 cuboctahedra that share corners with eight AlPu6Al2Fe4 cuboctahedra, corners with ten FePu6Al2Fe4 cuboctahedra, edges with two equivalent AlPu6Al4Fe2 cuboctahedra, edges with four equivalent FePu6Al2Fe4 cuboctahedra, faces with eight FePu6Al6 cuboctahedra, and faces with ten AlPu6Al2Fe4 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.78 Å) Al–Al bond lengths.