Materials Data on Mg17Al11Ag by Materials Project

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

DOI:https://doi.org/10.17188/1310768· OSTI ID:1310768

Mg17AgAl11 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 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.15 Å. The Mg–Ag bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. There are two shorter (3.08 Å) and four longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Ag, and eleven Al atoms. Both Mg–Mg bond lengths are 3.12 Å. The Mg–Ag bond length is 3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.18 Å. The Mg–Ag bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Ag bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the eighth 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 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ag, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ag bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 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 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 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 2.90–3.17 Å. Ag is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.79 Å) Ag–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 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 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. 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 2.77 Å. In the sixth Al site, Al 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: 1310768
• Report Number(s): mp-865489
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Al-Mg
Mg17Al11Ag
crystal structure