DOI: 10.17188/1672680
title: Materials Data on BaMg14Al by Materials Project

description: BaMg14Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.43 Å) Ba–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with four equivalent BaMg12 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 3.12–3.34 Å. Both Mg–Al bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with sixteen MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.41 Å. In the third Mg site, Mg is bonded to one Ba, ten Mg, and one Al atom to form distorted MgBaMg10Al cuboctahedra that share corners with eighteen MgBaMg10Al cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one BaMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.34 Å. The Mg–Al bond length is 3.14 Å. In the fourth Mg site, Mg is bonded to one Ba, ten Mg, and one Al atom to form distorted MgBaMg10Al cuboctahedra that share corners with eighteen MgBaMg10Al cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one BaMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Al bond length is 3.14 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgBaMg10Al cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.