Materials Data on MgAl2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1692863· OSTI ID:1692863

MgAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with six equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg3Al9 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with eighteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to three equivalent Mg and nine equivalent Al atoms to form distorted AlMg3Al9 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with nine equivalent AlMg3Al9 cuboctahedra, edges with nine equivalent MgMg6Al6 cuboctahedra, edges with fifteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. There are three shorter (2.78 Å) and six longer (3.03 Å) Al–Al bond lengths.

• 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: 1692863
• Report Number(s): mp-1222013
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg
MgAl2
crystal structure