Materials Data on Mg6BMo by Materials Project

Abstract

Mg6MoB 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 11-coordinate geometry to eight Mg, two equivalent Mo, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.79–3.03 Å. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–Mo bond lengths. The Mg–B bond length is 2.93 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mo, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.74–3.23 Å. Both Mg–Mo bond lengths are 2.94 Å. Both Mg–B bond lengths are 2.92 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to eight Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.84 Å. Mo is bonded to ten Mg and two equivalent B atoms to form a mixture of face and corner-sharing MoMg10B2 cuboctahedra. Both Mo–B bond lengths are 2.80 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mo atoms.