Materials Data on Ba6Mg23 by Materials Project

Abstract

Mg23Ba6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.65–3.85 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Ba and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Ba and nine Mg atoms. There are three shorter (3.12 Å) and three longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to four equivalent Ba and eight Mg atoms to form a mixture of face and corner-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.