Materials Data on CeMg2 by Materials Project

Abstract

CeMg2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CeCe6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.23 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with eight MgCe3Mg9 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.47 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å. In the second Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Mg bond lengths are 3.44 Å. All Ce–Ce bond lengths are 3.14 Å.