Materials Data on CeMg2 by Materials Project

Abstract

CeMg2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven equivalent CeCe4Mg8 cuboctahedra, edges with eleven MgCe6Mg6 cuboctahedra, faces with six equivalent CeCe4Mg8 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.21 Å. There are two shorter (3.34 Å) and four longer (3.43 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven equivalent CeCe4Mg8 cuboctahedra, faces with four equivalent CeCe4Mg8 cuboctahedra, and faces with sixteen MgCe6Mg6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.59 Å. Ce is bonded to eight Mg and four equivalent Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eighteen MgCe6Mg6 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten equivalent CeCe4Mg8 cuboctahedra. There are two shorter (2.95 Å) and two longer (3.20 Å) Ce–Ce bond lengths.