Materials Data on Na(Mg4Al3)4 by Materials Project

Abstract

Na(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Na–Mg bond lengths are 3.17 Å. All Na–Al bond lengths are 3.24 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Na, three equivalent Mg, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.06 Å. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.18 Å. Al is bonded in a 11-coordinate geometry to one Na, seven Mg, and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths.