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 1-coordinate geometry to two equivalent Mg, two equivalent Ga, and one B atom. Both Mg–Mg bond lengths are 3.08 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Ga bond lengths. The Mg–B bond length is 2.58 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg, two equivalent Ga, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.20 Å. Both Mg–Ga bond lengths are 2.98 Å. Both Mg–B bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Mg–Ga bond lengths are 2.93 Å. Ga is bonded in a distorted q6 geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.