Materials Data on Mg11(Al2Cu)6 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744160· OSTI ID:1744160

Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å. All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.

• 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: 1744160
• Report Number(s): mp-1200279
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cu-Mg
Mg11(Al2Cu)6
crystal structure