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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Mg14AlW by Materials Project

Mg14WAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four 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 WMg12 cuboctahedra, corners with six equivalent MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Al bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one W, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. The Mg–W bond length is 2.99 Å. The Mg–Al bond length is 3.07 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Al2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with five MgMg10Al2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, edges with six equivalent MgMg10Al2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(Al9W)2 by Materials Project

Mg3(WAl9)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 3.18 Å. All Mg–Al bond lengths are 3.13 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 3.22 Å. W is bonded to twelve Al atoms to form WAl12 cuboctahedra that share corners with six equivalent WAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8W cuboctahedra, and faces with six equivalent AlMg3Al8W cuboctahedra. There are six shorter (2.61 Å) and six longer (2.87 Å) W–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one W, and eight Al atoms to form distorted AlMg3Al8W cuboctahedra that share corners with fifteen equivalent AlMg3Al8W cuboctahedra, edges with two equivalent AlMg3Al8W cuboctahedra, edges with three equivalent WAl12 cuboctahedra, a faceface with one WAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8W cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent W and six equivalent Al atoms.

36 MATERIALS SCIENCE↗