Materials Data on SmEr3 by Materials Project

Abstract

Er3Sm is alpha La-derived 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 Sm atoms to form ErSm4Er8 cuboctahedra that share corners with twelve equivalent ErSm4Er8 cuboctahedra, edges with eight equivalent SmEr12 cuboctahedra, edges with sixteen ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with fourteen ErSm4Er8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Er–Er bond lengths. All Er–Sm bond lengths are 3.53 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent ErSm4Er8 cuboctahedra, corners with eight equivalent SmEr12 cuboctahedra, edges with twenty-four ErSm4Er8 cuboctahedra, faces with six equivalent SmEr12 cuboctahedra, and faces with twelve ErSm4Er8 cuboctahedra. All Er–Sm bond lengths are 3.54 Å. Sm is bonded to twelve Er atoms to form SmEr12 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with eight equivalent ErSm4Er8 cuboctahedra, edges with eight equivalent SmEr12 cuboctahedra, edges with sixteen equivalent ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with fourteen ErSm4Er8 cuboctahedra.