Materials Data on Ce3(Al3Ru)4 by Materials Project

Abstract

Ce3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ce–Ru bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 2.99–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.70 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ru atoms.