Materials Data on CeMg by Materials Project

Abstract

CeMg is alpha Samarium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with three equivalent MgCe4Mg8 cuboctahedra, edges with fifteen CeCe8Mg4 cuboctahedra, faces with eight CeCe8Mg4 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are four shorter (3.36 Å) and two longer (3.60 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven CeCe8Mg4 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten CeCe8Mg4 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.26 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.51 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with four equivalent MgCe4Mg8 cuboctahedra, edges with fourteen CeCe8Mg4 cuboctahedra, faces with six CeCe8Mg4 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.46 Å) and two longer (3.52 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with four equivalent CeCe8Mg4 cuboctahedra, edges with fourteen MgCe4Mg8 cuboctahedra, faces with six MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.37 Å. In the second Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with three equivalent CeCe8Mg4 cuboctahedra, edges with fifteen MgCe4Mg8 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.21 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven CeCe6Mg6 cuboctahedra, edges with eleven MgCe4Mg8 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten CeCe8Mg4 cuboctahedra. Both Ce–Ce bond lengths are 3.21 Å.