Materials Data on CeEr3 by Materials Project

Abstract

Er3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.52 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with four equivalent ErCe4Er8 cuboctahedra, corners with eight equivalent CeEr12 cuboctahedra, edges with twenty-four ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve ErCe4Er8 cuboctahedra. All Er–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Er atoms to form CeEr12 cuboctahedra that share corners with four equivalent CeEr12 cuboctahedra, corners with eight equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra.