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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 OSTI2017

Materials Data on Mg14AlW by Materials Project

Mg14WAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Al2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent AlMg10W2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent AlMg10W2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WMg10Al2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Al atoms to form distorted MgMg8Al2W2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent WMg10Al2 cuboctahedra, edges with two equivalent AlMg10W2 cuboctahedra, edges with six MgMg8Al2W2 cuboctahedra, faces with two equivalent WMg10Al2 cuboctahedra, faces with two equivalent AlMg10W2 cuboctahedra, and faces with six MgMg8Al2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.10 Å. There are one shorter (3.09 Å) and one longer (3.13 Å) Mg–W bond lengths. There are one shorter (3.08 Å) and one longer (3.14 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Al2 cuboctahedra, corners with four equivalent AlMg10W2 cuboctahedra, corners with ten MgMg8Al2W2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.22 Å. In the fifth 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 3.01–3.20 Å. The Mg–W bond length is 2.98 Å. The Mg–Al bond length is 3.01 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Al atom to form distorted MgMg11Al cuboctahedra that share corners with six equivalent MgMg11Al cuboctahedra, edges with two equivalent AlMg10W2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one AlMg10W2 cuboctahedra, faces with three equivalent WMg10Al2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Al bond length is 3.09 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one W atom. The Mg–W bond length is 2.99 Å. W is bonded to ten Mg and two equivalent Al atoms to form WMg10Al2 cuboctahedra that share corners with six equivalent WMg10Al2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent AlMg10W2 cuboctahedra, edges with four equivalent MgMg8Al2W2 cuboctahedra, faces with two equivalent AlMg10W2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both W–Al bond lengths are 3.07 Å. Al is bonded to ten Mg and two equivalent W atoms to form AlMg10W2 cuboctahedra that share corners with six equivalent AlMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WMg10Al2 cuboctahedra, edges with eight MgMg11Al cuboctahedra, faces with two equivalent WMg10Al2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗