Materials Data on Mg6ZnB by Materials Project

Abstract

Mg6ZnB crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6ZnB sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.64 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 2.44 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Zn and one B atom. Both Mg–Zn bond lengths are 2.73 Å. The Mg–B bond length is 2.56 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.83 Å. Zn is bonded in a 10-coordinate geometry to six Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.