Materials Data on Mg6ZrB by Materials Project

Abstract

Mg6ZrB 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 eight Mg, two equivalent Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.75–3.31 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent B atoms. The Mg–Mg bond length is 3.23 Å. Both Mg–B bond lengths are 2.78 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.87 Å. Both Mg–Zr bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.92 Å. Zr is bonded in a distorted bent 150 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.84 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.