Materials Data on Sr6Mg23 by Materials Project
Mg23Sr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.62–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.23 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Mg atoms.