Materials Data on Mg16ZrAl12 by Materials Project

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

DOI:https://doi.org/10.17188/1700245· OSTI ID:1700245

Mg16ZrAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Zr, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.05 Å. There are four shorter (3.08 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.12–3.31 Å. In the third 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 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zr, and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Zr bond length is 3.49 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. The Mg–Zr bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. The Mg–Zr bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.42 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the ninth 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 2.91–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. The Mg–Zr bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. Zr is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Al sites. In the first 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 two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg, one Zr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are one shorter (2.72 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. There are one shorter (2.68 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh 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: 1700245
• Report Number(s): mp-1185736
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg-Zr
Mg16ZrAl12
crystal structure