Materials Data on BaMg6Ni by Materials Project

Abstract

BaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Ni atoms. There are a spread of Ba–Mg bond distances ranging from 3.37–4.08 Å. Both Ba–Ni bond lengths are 3.47 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 Ni atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Ni bond length is 2.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ba, six Mg, and two equivalent Ni atoms. There are four shorter (3.25 Å) and two longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, three Mg, and two equivalent Ni atoms. The Mg–Mg bond length is 3.40 Å. Both Mg–Ni bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Ni is bonded in a 6-coordinate geometry to two equivalent Ba and eight Mg atoms.