Materials Data on Pr(Mg4Al3)4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1673970· OSTI ID:1673970

Pr(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Pr, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Pr bond length is 3.40 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.25 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.36 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Pr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.31 Å. The Mg–Pr bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pr, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.33 Å. Pr is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.23 Å) and six longer (3.27 Å) Pr–Al bond lengths. There are three 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 (2.66 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Pr, 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 Pr, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.80 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: 1673970
• Report Number(s): mp-1186690
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg-Pr
Pr(Mg4Al3)4
crystal structure