Materials Data on LaEr3 by Materials Project

Abstract

Er3La 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 La atoms to form ErLa4Er8 cuboctahedra that share corners with twelve equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.59 Å) Er–Er bond lengths. All Er–La bond lengths are 3.58 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent La atoms to form ErLa4Er8 cuboctahedra that share corners with four equivalent ErLa4Er8 cuboctahedra, corners with eight equivalent LaEr12 cuboctahedra, edges with twenty-four ErLa4Er8 cuboctahedra, faces with six equivalent LaEr12 cuboctahedra, and faces with twelve ErLa4Er8 cuboctahedra. All Er–La bond lengths are 3.59 Å. La is bonded to twelve Er atoms to form LaEr12 cuboctahedra that share corners with four equivalent LaEr12 cuboctahedra, corners with eight equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen equivalent ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra.