Materials Data on Nd2Tm by Materials Project

Abstract

TmNd2 is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with twelve NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with twelve NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with fourteen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. In the second Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with seventeen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with ten NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with seventeen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Tm and nine equivalent Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with nine equivalent NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with fifteen equivalent NdNd9Tm3 cuboctahedra, faces with seven equivalent TmNd6Tm6 cuboctahedra, and faces with twelve equivalent NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to three equivalent Tm and nine Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with thirteen NdNd9Tm3 cuboctahedra, faces with seven TmNd6Tm6 cuboctahedra, and faces with fifteen NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Tm and thirteen Nd atoms to form NdNd13Tm3 cuboctahedra that share corners with eleven TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with four equivalent TmNd6Tm6 cuboctahedra, edges with seventeen NdNd9Tm3 cuboctahedra, faces with ten TmNd6Tm6 cuboctahedra, and faces with twenty-five NdNd9Tm3 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.61–7.22 Å.