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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb(Mg4Al3)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RbMg6Al by Materials Project

RbMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Al atoms to form a mixture of face and corner-sharing RbMg10Al2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.45–3.56 Å. Both Rb–Al bond lengths are 3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Rb, six Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.17–3.53 Å. The Mg–Al bond length is 2.93 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two shorter (3.29 Å) and four longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Al atoms. There are one shorter (3.29 Å) and one longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and eight Mg atoms. Al is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.

36 MATERIALS SCIENCE↗