Materials Data on Mg6SiB by Materials Project

Abstract

Mg6BSi 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 distorted single-bond geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.45 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent Si atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Si bond lengths are 2.74 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.