Materials Data on Pr(TiAl10)2 by Materials Project

Abstract

Ti2Al20Pr crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.19 Å) and twelve longer (3.26 Å) Pr–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.84 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Pr, one Ti, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.85 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms.