Materials Data on Al13Ru4 by Materials Project

Abstract

Al13Ru4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.88 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.74 Å. In the third Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.81 Å. In the fourth Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.48–2.76 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.44–2.68 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.59 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.70 Å. In the fifth Al site, Al is bonded in a linear geometry to two equivalent Ru atoms. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Ru and two Al atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.81 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Ru and two Al atoms. There are one shorter (2.78 Å) and one longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.61 Å. In the tenth Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and two Al atoms.