Materials Data on Rb(Mg4Al3)4 by Materials Project

Abstract

Rb(Mg4Al3)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to seven Mg and nine Al atoms. There are a spread of Rb–Mg bond distances ranging from 3.13–3.57 Å. There are six shorter (3.34 Å) and three longer (3.41 Å) Rb–Al bond lengths. There are five 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 3.07–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.13 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Rb, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.33 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Rb, seven Mg, and five Al atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.97–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.23 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Rb, three equivalent Mg, and twelve Al atoms. There are a spread of Mg–Al bond distances ranging from 3.18–3.29 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Rb, eight Mg, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Rb, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.