Materials Data on CeMg by Materials Project

Abstract

CeMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with twelve MgCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ce bond lengths are 3.47 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six Ce atoms to form MgCe6Mg10 cuboctahedra that share corners with ten CeCe6Mg6 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eight CeCe6Mg6 cuboctahedra, edges with sixteen MgCe6Mg6 cuboctahedra, faces with sixteen equivalent MgCe6Mg10 cuboctahedra, and faces with eighteen CeCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–6.21 Å. All Mg–Ce bond lengths are 3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with twelve CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 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 five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Mg bond lengths are 3.47 Å. All Ce–Ce bond lengths are 3.11 Å.