Materials Data on Mg14AlFe by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1651715· OSTI ID:1651715

Mg14FeAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six 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 FeMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. Both Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.15 Å. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.96–3.30 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Al2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgMg10Al2 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with six MgMg10Al2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg10Al2 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1651715
• Report Number(s): mp-1028207
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Mg
Mg14AlFe
crystal structure