Materials Data on Ce6Mg23As by Materials Project

Abstract

Mg23Ce6As crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.47 Å. All Mg–Ce bond lengths are 3.54 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent AsCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. All Mg–Ce bond lengths are 3.69 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.18 Å. All Mg–Ce bond lengths are 3.57 Å. Ce is bonded in a single-bond geometry to twelve Mg and one As atom. The Ce–As bond length is 2.98 Å. As is bonded to six equivalent Ce atoms to form AsCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.