Materials Data on Mg17Al11Si by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710054· OSTI ID:1710054

Mg17Al11Si is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are two shorter (3.00 Å) and two longer (3.18 Å) Mg–Al bond lengths. The Mg–Si bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eleven Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.20 Å. The Mg–Si bond length is 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. The Mg–Si bond length is 3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are three shorter (3.15 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. The Mg–Si bond length is 2.95 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.14 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Si atom. Both Mg–Mg bond lengths are 3.05 Å. There are three shorter (3.07 Å) and two longer (3.10 Å) Mg–Al bond lengths. The Mg–Si bond length is 3.09 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two equivalent Al, and one Si atom. Both Al–Al bond lengths are 2.79 Å. The Al–Si bond length is 2.62 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Si atom. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. The Al–Si bond length is 2.71 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Si is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

• 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: 1710054
• Report Number(s): mp-1185751
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg-Si
Mg17Al11Si
crystal structure