Materials Data on SmAl5 by Materials Project

Abstract

SmAl5 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Sm–Al bond distances ranging from 3.19–3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm and four Al atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sm and six Al atoms. All Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded to four equivalent Sm and eight Al atoms to form a mixture of edge, corner, and face-sharing AlSm4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.86 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to three equivalent Sm and six Al atoms.