Materials Data on Mg6SiB by Materials Project

Abstract

Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BSi sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and one Si atom. Both Mg–B bond lengths are 2.69 Å. The Mg–Si bond length is 3.04 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.56 Å. Both Mg–Si bond lengths are 2.69 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.76 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.