Materials Data on BaMg6Al by Materials Project

Abstract

BaMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Al atoms. There are a spread of Ba–Mg bond distances ranging from 3.48–3.66 Å. Both Ba–Al bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, four Mg, and one Al atom. There are two shorter (3.09 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Al bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, five Mg, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Al bond lengths are 2.98 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Al is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.