Materials Data on Pu3Sc by Materials Project

Abstract

Pu3Sc is alpha La-derived 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 Sc atoms to form PuPu8Sc4 cuboctahedra that share corners with twelve equivalent PuPu8Sc4 cuboctahedra, edges with eight equivalent ScPu12 cuboctahedra, edges with sixteen PuPu8Sc4 cuboctahedra, faces with four equivalent ScPu12 cuboctahedra, and faces with fourteen PuPu8Sc4 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.24 Å) Pu–Pu bond lengths. All Pu–Sc bond lengths are 3.17 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Sc atoms to form PuPu8Sc4 cuboctahedra that share corners with four equivalent PuPu8Sc4 cuboctahedra, corners with eight equivalent ScPu12 cuboctahedra, edges with twenty-four PuPu8Sc4 cuboctahedra, faces with six equivalent ScPu12 cuboctahedra, and faces with twelve PuPu8Sc4 cuboctahedra. All Pu–Sc bond lengths are 3.24 Å. Sc is bonded to twelve Pu atoms to form ScPu12 cuboctahedra that share corners with four equivalent ScPu12 cuboctahedra, corners with eight equivalent PuPu8Sc4 cuboctahedra, edges with eight equivalent ScPu12 cuboctahedra, edges with sixteen equivalent PuPu8Sc4 cuboctahedra, faces with four equivalent ScPu12 cuboctahedra, and faces with fourteen PuPu8Sc4 cuboctahedra.