Materials Data on CeMg2 by Materials Project

Abstract

CeMg2 is Magnesium-derived structured and 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 nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with seven equivalent CeCe5Mg7 cuboctahedra, edges with eleven MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.24 Å. There are two shorter (3.44 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, edges with nine equivalent CeCe5Mg7 cuboctahedra, faces with six equivalent CeCe5Mg7 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.42 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to seven Mg and five equivalent Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe5Mg7 cuboctahedra, edges with sixteen MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.03–3.24 Å.