Materials Data on BaMg6B by Materials Project

Abstract

BaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent Ba, twelve Mg, and two equivalent B atoms. Both Ba–Ba bond lengths are 3.96 Å. There are a spread of Ba–Mg bond distances ranging from 3.38–3.96 Å. Both Ba–B bond lengths are 3.60 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to one Ba, two equivalent Mg, and two equivalent B atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–B bond lengths are 2.44 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one B atom. The Mg–B bond length is 2.69 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Ba and six Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ba and six Mg atoms.