Materials Data on Pr3Al11 by Materials Project

Abstract

Al11Pr3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Al atoms to form distorted PrAl16 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are a spread of Pr–Al bond distances ranging from 3.30–3.61 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.22–3.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent PrAl16 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.09 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, an edgeedge with one AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with five AlPr4Al8 cuboctahedra. There are two shorter (2.66 Å) and four longer (2.83 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.75 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four Pr and six Al atoms.