Materials Data on LaCe4 by Materials Project

Abstract

Ce4La is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent La atoms to form CeLa3Ce9 cuboctahedra that share corners with twelve CeLa3Ce9 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeLa3Ce9 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.36 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. La is bonded to six equivalent Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent LaLa6Ce6 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve equivalent CeLa3Ce9 cuboctahedra. All La–La bond lengths are 3.40 Å.