Materials Data on Mg6ZnB by Materials Project

Abstract

Mg6ZnB 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 two equivalent Zn and one B atom. There are one shorter (3.05 Å) and one longer (3.08 Å) Mg–Zn bond lengths. The Mg–B bond length is 2.39 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn and two equivalent B atoms. Both Mg–Zn bond lengths are 2.76 Å. Both Mg–B bond lengths are 2.57 Å. Zn is bonded in a 8-coordinate geometry to eight Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.