Materials Data on Ce2Mg by Materials Project

Abstract

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. 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 CeCe6Mg6 cuboctahedra, edges with eighteen CeCe6Mg6 cuboctahedra, faces with ten equivalent MgCe8Mg4 cuboctahedra, and faces with ten CeCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are two shorter (3.41 Å) and six longer (3.47 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six Ce atoms to form distorted CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven equivalent MgCe8Mg4 cuboctahedra, edges with eleven CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.99–3.53 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with seven CeCe6Mg6 cuboctahedra, edges with eleven equivalent MgCe8Mg4 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with sixteen CeCe6Mg6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.53 Å) Ce–Ce bond lengths.