Materials Data on Mg6NiB by Materials Project

Abstract

Mg6NiB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Mg, one Ni, and two equivalent B atoms. There are two shorter (3.10 Å) and one longer (3.32 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.49 Å. Both Mg–B bond lengths are 2.64 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg atoms. There are four shorter (2.98 Å) and two longer (3.03 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, two equivalent Ni, and one B atom. The Mg–Mg bond length is 3.07 Å. Both Mg–Ni bond lengths are 2.64 Å. The Mg–B bond length is 2.40 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Ni is bonded in a 8-coordinate geometry to six Mg and two equivalent B atoms. Both Ni–B bond lengths are 1.92 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent Ni atoms.