Materials Data on NdPu3 by Materials Project

Abstract

Pu3Nd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with twelve equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.47 Å) Pu–Pu bond lengths. All Pu–Nd bond lengths are 3.47 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with four equivalent PuNd4Pu8 cuboctahedra, corners with eight equivalent NdPu12 cuboctahedra, edges with twenty-four PuNd4Pu8 cuboctahedra, faces with six equivalent NdPu12 cuboctahedra, and faces with twelve PuNd4Pu8 cuboctahedra. All Pu–Nd bond lengths are 3.44 Å. Nd is bonded to twelve Pu atoms to form NdPu12 cuboctahedra that share corners with four equivalent NdPu12 cuboctahedra, corners with eight equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen equivalent PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra.