Materials Data on LaCe3 by Materials Project

Abstract

Ce3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with twelve equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.41 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.41 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with four equivalent CeLa4Ce8 cuboctahedra, corners with eight equivalent LaCe12 cuboctahedra, edges with twenty-four CeLa4Ce8 cuboctahedra, faces with six equivalent LaCe12 cuboctahedra, and faces with twelve CeLa4Ce8 cuboctahedra. All Ce–La bond lengths are 3.39 Å. La is bonded to twelve Ce atoms to form LaCe12 cuboctahedra that share corners with four equivalent LaCe12 cuboctahedra, corners with eight equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen equivalent CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra.