Materials Data on Mg16Al12S by Materials Project

Abstract

Mg16Al12S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.26 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.16 Å. In the second 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 3.06–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, five Al, and one S atom. There are a spread of Mg–Al bond distances ranging from 3.01–3.20 Å. The Mg–S bond length is 2.58 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg, six equivalent Al, and one S atom. All Mg–Al bond lengths are 3.04 Å. The Mg–S bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.08 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to four Mg atoms.