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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg16Al12Ge by Materials Project

Mg16Al12Ge 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, five Al, and one Ge atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. The Mg–Ge bond length is 3.05 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 3.02–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.03 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Ge atom. There are a spread of Mg–Al bond distances ranging from 3.13–3.26 Å. The Mg–Ge bond length is 2.85 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 2.88–3.12 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 (2.79 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 2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Ge atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Al–Al bond lengths. The Al–Ge bond length is 2.98 Å. Ge is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Ge by Materials Project

Mg16Al12Ge 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 3.06–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Ge atom. All Mg–Al bond lengths are 3.06 Å. The Mg–Ge bond length is 3.04 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.77 Å) Al–Al bond lengths. Ge is bonded in a tetrahedral geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AlGe)2 by Materials Project

MgAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ge atoms to form MgGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent MgGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Mg–Ge bond lengths are 2.90 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent MgGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent MgGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are three shorter (2.53 Å) and one longer (2.65 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Mg and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeMg3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗