Materials Data on Ce2Mg by Materials Project

Abstract

MgCe2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven equivalent MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.52 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe6Mg6 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.51 Å) Ce–Ce bond lengths. In the second 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 CeCe12 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å. In the third Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å.