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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on YMg14Mo by Materials Project

Mg14YMo 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 Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.30 Å. Both Mg–Y bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–Mo bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, one Y, and one Mo atom. Both Mg–Mg bond lengths are 3.22 Å. The Mg–Y bond length is 3.22 Å. The Mg–Mo bond length is 2.98 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 twelve MgY2Mg10 cuboctahedra, faces with three equivalent YMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgMg10Mo2 cuboctahedra, edges with six equivalent MgY2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgY2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on YMg6Mo by Materials Project

Mg6YMo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Mo atoms to form distorted MgY2Mg8Mo2 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with four equivalent MoY2Mg10 cuboctahedra, corners with ten equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with six MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–Y bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, two equivalent Y, and two equivalent Mo atoms. There are one shorter (3.18 Å) and one longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. Both Mg–Mo bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg10Mo2 cuboctahedra, edges with eight equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with six MgY2Mg8Mo2 cuboctahedra, and faces with six equivalent MoY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Y bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.04 Å. Y is bonded to ten Mg and two equivalent Mo atoms to form distorted YMg10Mo2 cuboctahedra that share corners with four equivalent MoY2Mg10 cuboctahedra, corners with six equivalent YMg10Mo2 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with eight MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. Both Y–Mo bond lengths are 3.03 Å. Mo is bonded to ten Mg and two equivalent Y atoms to form MoY2Mg10 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with six equivalent MoY2Mg10 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with four equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with ten MgY2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗