Materials Data on Al12Ru by Materials Project

Abstract

RuAl12 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.61 Å) and three longer (2.73 Å) Ru–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.97 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to one Ru and six Al atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ru and three equivalent Al atoms. In the fourth Al site, Al is bonded in a distorted q6 geometry to twelve Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the fifth Al site, Al is bonded in a distorted q6 geometry to twelve Al atoms. All Al–Al bond lengths are 2.92 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ru and two equivalent Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eleven Al atoms. The Al–Al bond length is 2.63 Å.