Materials Data on Tb12Al7Si by Materials Project

Abstract

Tb12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tb–Al bond distances ranging from 2.99–3.73 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Tb–Al bond distances ranging from 3.06–3.35 Å. The Tb–Si bond length is 3.02 Å. In the third Tb site, Tb is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Tb–Al bond distances ranging from 3.13–3.52 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tb atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Tb and one Al atom. The Al–Al bond length is 2.76 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.