Materials Data on Mg6VB by Materials Project
Mg6VB 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 L-shaped geometry to one Mg and two equivalent B atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent V, and one B atom. Both Mg–V bond lengths are 2.78 Å. The Mg–B bond length is 2.62 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent V atoms. Both Mg–V bond lengths are 2.94 Å. V is bonded in a distorted water-like geometry to six Mg and two equivalent B atoms. Both V–B bond lengths are 2.06 Å. B is bonded in a 2-coordinate geometry to six Mg and two equivalent V atoms.