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DOE OSTI2020

Materials Data on Mg17Al11Pb by Materials Project

Mg17Al11Pb is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven 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 3.02–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.16 Å. In the second 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 3.09–3.13 Å. There are four shorter (3.09 Å) and two longer (3.12 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, eleven Al, and one Pb atom. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.35 Å. The Mg–Pb bond length is 3.38 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.33 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Al bond lengths. The Mg–Pb bond length is 3.01 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.92–2.96 Å. The Mg–Pb bond length is 3.24 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 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.15 Å. The Mg–Pb bond length is 3.11 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, five Al, and one Pb atom. There are one shorter (3.03 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.25 Å. The Mg–Pb bond length is 3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.27 Å. In the eleventh 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 2.95–3.24 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Mg, two equivalent Al, and one Pb atom. Both Al–Al bond lengths are 2.72 Å. The Al–Pb bond length is 2.90 Å. In the second 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 2.73–2.77 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 (2.71 Å) and one longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Pb atom. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. The Al–Pb bond length is 2.98 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 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Pb is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb 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 3.03–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Pb atom. All Mg–Al bond lengths are 3.17 Å. The Mg–Pb bond length is 3.21 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Pb atom. There are one shorter (2.76 Å) and two longer (2.82 Å) Al–Al bond lengths. The Al–Pb bond length is 3.28 Å. Pb is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived 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 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.27 Å. The Mg–Pb bond length is 3.11 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Pb atom. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. The Mg–Pb bond length is 3.58 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 3.18–3.27 Å. The Mg–Pb bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 Å. There are three 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 one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.76 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Pb bond length is 3.16 Å. Pb is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 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 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 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 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 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–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the eleventh 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 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 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 (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 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 seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.80 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. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗