Materials Data on Mg6GaB by Materials Project

Abstract

Mg6GaB 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 two equivalent Ga and one B atom. Both Mg–Ga bond lengths are 2.77 Å. The Mg–B bond length is 2.51 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Ga atoms. Both Mg–Ga bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ga and two equivalent B atoms. There are one shorter (3.17 Å) and one longer (3.27 Å) Mg–Ga bond lengths. Both Mg–B bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. Ga is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.