Materials Data on Ce5Mg by Materials Project

Abstract

MgCe5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with eighteen CeCe9Mg3 cuboctahedra, a faceface with one MgCe6Mg6 cuboctahedra, and faces with nineteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.45 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with twenty CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.20 Å.