Materials Data on CeTm3 by Materials Project

Abstract

Tm3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with twelve equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.49 Å) Tm–Tm bond lengths. All Tm–Ce bond lengths are 3.48 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with four equivalent TmCe4Tm8 cuboctahedra, corners with eight equivalent CeTm12 cuboctahedra, edges with twenty-four TmCe4Tm8 cuboctahedra, faces with six equivalent CeTm12 cuboctahedra, and faces with twelve TmCe4Tm8 cuboctahedra. All Tm–Ce bond lengths are 3.49 Å. Ce is bonded to twelve Tm atoms to form CeTm12 cuboctahedra that share corners with four equivalent CeTm12 cuboctahedra, corners with eight equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen equivalent TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra.