Materials Data on BaMg6Fe by Materials Project

Abstract

BaMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Ba–Mg bond distances ranging from 3.26–3.60 Å. Both Ba–Fe bond lengths are 3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one Fe atom. Both Mg–Mg bond lengths are 3.15 Å. The Mg–Fe bond length is 2.78 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.37 Å. Both Mg–Fe bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.30 Å. Both Mg–Fe bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and eight Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.