Materials Data on Sm3(Al3Ru)4 by Materials Project

Abstract

Sm3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Sm–Ru bond lengths are 3.38 Å. There are a spread of Sm–Al bond distances ranging from 2.95–3.22 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.41 Å) and six longer (2.59 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Sm and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Ru atoms to form distorted corner-sharing AlSm3Ru2 trigonal bipyramids.