DOI: 10.17188/1672048
title: Materials Data on YMg14Al by Materials Project

description: Mg14YAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five 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 YMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. Both Mg–Al bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.30 Å. Both Mg–Y bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Y, and one Al atom to form distorted MgYMg10Al cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one YMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. The Mg–Y bond length is 3.23 Å. The Mg–Al bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent YMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.