Materials Data on PrYAl6 by Materials Project

Abstract

PrYAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to twelve Al atoms to form distorted PrAl12 cuboctahedra that share corners with six equivalent PrAl12 cuboctahedra, faces with two equivalent PrAl12 cuboctahedra, and faces with six equivalent YAl12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.22 Å) Pr–Al bond lengths. Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with six equivalent YAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six equivalent PrAl12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.23 Å) Y–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Y, and six Al atoms. Both Al–Al bond lengths are 2.81 Å.