Materials Data on AlAu2 by Materials Project

Abstract

Au2Al crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.75–3.12 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Au–Al bond lengths. In the third Au site, Au is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.69–2.82 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. All Au–Al bond lengths are 2.73 Å. In the fifth Au site, Au is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.79–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to ten Au atoms. In the second Al site, Al is bonded in a distorted q6 geometry to nine Au atoms. In the third Al site, Al is bonded in a distorted q6 geometry to nine Au atoms.