Materials Data on BaHfMg2 by Materials Project

Abstract

BaMg2Hf crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to ten Mg and four equivalent Hf atoms. There are four shorter (3.35 Å) and six longer (3.87 Å) Ba–Mg bond lengths. All Ba–Hf bond lengths are 3.35 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Ba, four equivalent Mg, and four equivalent Hf atoms. All Mg–Mg bond lengths are 3.35 Å. All Mg–Hf bond lengths are 3.35 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms.