Materials Data on CeMg2 by Materials Project

Abstract

CeMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent CeCe3Mg9 cuboctahedra, edges with six equivalent MgCe5Mg7 cuboctahedra, faces with five equivalent MgCe5Mg7 cuboctahedra, and faces with eight equivalent CeCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are two shorter (3.44 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to nine Mg and three equivalent Ce atoms to form distorted CeCe3Mg9 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with four equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent MgCe5Mg7 cuboctahedra, faces with six equivalent CeCe3Mg9 cuboctahedra, and faces with eight equivalent MgCe5Mg7 cuboctahedra. There are one shorter (2.71 Å) and two longer (3.18 Å) Ce–Ce bond lengths.