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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg and seven Al atoms. There are six shorter (3.10 Å) and one longer (3.14 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a tetrahedral geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 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 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.14 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the seventh 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 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (3.05 Å) and four longer (3.11 Å) Mg–Al bond lengths. In the ninth 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 2.90–3.21 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 2.87–3.13 Å. There are eight 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 a spread of Al–Al bond distances ranging from 2.69–2.77 Å. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 is gamma-brass-like structured and 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 1-coordinate geometry to three equivalent Mg and thirteen Al atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 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 3.11–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and six Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.11 Å. In the fifth 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 2.86–3.18 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.06 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗