Materials Data on Ce3Mg by Materials Project

Abstract

MgCe3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with fourteen equivalent MgCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.52 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent MgCe10Mg2 cuboctahedra, corners with fourteen equivalent CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.43 Å) Ce–Ce bond lengths.