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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Mg14AlFe by Materials Project

Mg14FeAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. Both Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.15 Å. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.96–3.30 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Al2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgMg10Al2 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with six MgMg10Al2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg10Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Fe by Materials Project

Mg16FeAl12 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 distorted single-bond geometry to three equivalent Mg, one Fe, and twelve Al atoms. All Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 2.56 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (2.97 Å) and two longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.15 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 (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and five Al atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.09 Å. Fe is bonded in a 1-coordinate geometry to four Mg and six equivalent Al atoms. All Fe–Al bond lengths are 2.70 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 (2.66 Å) and two longer (2.74 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 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Fe, and three Al atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗