Materials Data on Y12Al7Si by Materials Project

Abstract

Y12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Y–Al bond distances ranging from 2.97–3.73 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Y–Al bond distances ranging from 3.04–3.33 Å. The Y–Si bond length is 3.01 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Y–Al bond distances ranging from 3.09–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Y atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Y and one Al atom. The Al–Al bond length is 2.77 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Y atoms.