Materials Data on Pr2Al2Fe15 by Materials Project

Abstract

Pr2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.37 Å. The Pr–Al bond length is 3.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form distorted FePr2Al2Fe8 cuboctahedra that share corners with twenty-two FePr2Al2Fe8 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with eighteen FePr2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FePr2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. Both Fe–Al bond lengths are 2.77 Å. In the third Fe site, Fe is bonded to three equivalent Pr, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FePr3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.