Materials Data on CeMg by Materials Project

Abstract

CeMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.50 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.48 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with four equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, and faces with twelve CeCe4Mg8 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.40–3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe5Mg7 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe5Mg7 cuboctahedra. There are two shorter (3.32 Å) and two longer (3.36 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra. There are two shorter (3.40 Å) and one longer (3.44 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra.