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 8-coordinate geometry to ten Mg and two equivalent B atoms. There are a spread of Ba–Mg bond distances ranging from 3.41–4.06 Å. Both Ba–B bond lengths are 3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.99 Å) and two longer (3.47 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.40 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.27 Å. Both Mg–B bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Both Mg–Mg bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded in a 2-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.