Materials Data on SrAl by Materials Project

Abstract

AlSr is delta Molybdenum Boride-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.36–3.61 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.11–3.64 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.43 Å) and three longer (3.44 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.74 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.85 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. Both Al–Al bond lengths are 2.73 Å.