Materials Data on CeMg5 by Materials Project

Abstract

Mg5Ce crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.32 Å. Both Mg–Ce bond lengths are 3.32 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Ce bond lengths are 3.24 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve equivalent MgCe2Mg10 cuboctahedra, and faces with twenty MgCe2Mg10 cuboctahedra.