Materials Data on Mg18Al11 by Materials Project

Abstract

Mg18Al11 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eleven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Mg and three Al atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are one shorter (2.78 Å) and two longer (2.84 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.20 Å. There are two shorter (2.96 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. In the tenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two Al atoms. The Al–Al bond length is 2.81 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.78 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the sixth Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two equivalent Al atoms.