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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3(Al9Cr)2 by Materials Project

Al18Cr2Mg3 is beta-derived structured and 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 3.14 Å. All Mg–Al bond lengths are 3.10 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 3.21 Å. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8Cr cuboctahedra, and faces with six equivalent AlMg3Al8Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one Cr, and eight Al atoms to form AlMg3Al8Cr cuboctahedra that share corners with fifteen equivalent AlMg3Al8Cr cuboctahedra, edges with two equivalent AlMg3Al8Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. All Al–Al bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cr by Materials Project

Mg16CrAl12 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 12-coordinate geometry to six Mg, one Cr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. The Mg–Cr bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.11 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 3.01–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. 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 1-coordinate geometry to three equivalent Mg, one Cr, and twelve Al atoms. The Mg–Cr bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 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 3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Cr is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Cr–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 (2.69 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 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cr, and three Al atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cr by Materials Project

Mg16CrAl12 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 3.06–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Cr, and six equivalent Al atoms. The Mg–Cr bond length is 3.07 Å. All Mg–Al bond lengths are 3.05 Å. Cr is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.18 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Cr, and three equivalent Al atoms. There are one shorter (2.67 Å) and two longer (2.75 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗