Materials Data on Y4MgCo by Materials Project

Abstract

Y4MgCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Y bond distances ranging from 3.31–3.54 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Co atoms. All Y–Y bond lengths are 3.49 Å. All Y–Co bond lengths are 2.79 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Co bond lengths are 2.78 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.60 Å. Both Y–Co bond lengths are 3.48 Å. Co is bonded in a 6-coordinate geometry to nine Y atoms.