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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3(Al9V)2 by Materials Project

Mg3(VAl9)2 crystallizes in the cubic Fd-3m 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 two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.16 Å. All Mg–Al bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.25 Å. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8V cuboctahedra, and faces with six equivalent AlMg3Al8V cuboctahedra. There are six shorter (2.59 Å) and six longer (2.80 Å) V–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one V, and eight Al atoms to form AlMg3Al8V cuboctahedra that share corners with fifteen equivalent AlMg3Al8V cuboctahedra, edges with two equivalent AlMg3Al8V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12V by Materials Project

Mg16VAl12 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 1-coordinate geometry to three equivalent Mg, one V, and twelve Al atoms. All Mg–Mg bond lengths are 3.13 Å. The Mg–V bond length is 2.86 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.14 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 3.05–3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one V, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–V bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 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 2.89–3.14 Å. V is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All V–Al bond lengths are 2.88 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12V by Materials Project

Mg16VAl12 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 10-coordinate geometry to three equivalent Mg, one V, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.05 Å. The Mg–V bond length is 3.08 Å. All Mg–Al bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.12 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. V is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All V–Al bond lengths are 3.16 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗