DOI: 10.17188/1732541
title: Materials Data on Mg16Al12Br by Materials Project

description: Mg16Al12Br crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten 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 two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.12 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, six Al, and one Br atom. There are two shorter (3.10 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Al bond lengths. The Mg–Br bond length is 3.01 Å. In the third 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 3.08–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, four Al, and one Br atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–2.99 Å. The Mg–Br bond length is 2.90 Å. 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 3.08–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.33 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. The Mg–Br bond length is 3.33 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.32 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.26 Å. The Mg–Br bond length is 3.08 Å. In the tenth 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 2.90–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Br atom. Both Al–Al bond lengths are 2.72 Å. The Al–Br bond length is 3.11 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.77 Å. Br is bonded in a 5-coordinate geometry to seven Mg and one Al atom.