Materials Data on Pr(AlFe)6 by Materials Project

Abstract

Pr(FeAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.26 Å) and eight longer (3.32 Å) Pr–Fe bond lengths. There are a spread of Pr–Al bond distances ranging from 2.93–3.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr, four Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Al6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.53–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Pr, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Pr, six Fe, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Pr, six Fe, and two equivalent Al atoms. Both Al–Al bond lengths are 2.96 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, six Fe, and four Al atoms.