Materials Data on LaCe by Materials Project

Abstract

CeLa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ce and six equivalent La atoms to form CeLa6Ce6 cuboctahedra that share corners with twelve CeLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve equivalent LaLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with twelve equivalent LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the second Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the third Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with twelve LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve LaLa6Ce6 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa6Ce6 cuboctahedra. All La–La bond lengths are 3.55 Å. In the second La site, La is bonded to six Ce and ten equivalent La atoms to form LaLa10Ce6 cuboctahedra that share corners with ten CeLa6Ce6 cuboctahedra, corners with twelve LaLa6Ce6 cuboctahedra, edges with eight CeLa6Ce6 cuboctahedra, edges with sixteen LaLa6Ce6 cuboctahedra, faces with sixteen equivalent LaLa10Ce6 cuboctahedra, and faces with eighteen CeLa6Ce6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.55–7.11 Å.