Materials Data on Pu3Zr by Materials Project

Abstract

Pu3Zr 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 Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with twelve equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.25 Å) Pu–Pu bond lengths. All Pu–Zr bond lengths are 3.22 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with four equivalent PuPu8Zr4 cuboctahedra, corners with eight equivalent ZrPu12 cuboctahedra, edges with twenty-four PuPu8Zr4 cuboctahedra, faces with six equivalent ZrPu12 cuboctahedra, and faces with twelve PuPu8Zr4 cuboctahedra. All Pu–Zr bond lengths are 3.25 Å. Zr is bonded to twelve Pu atoms to form ZrPu12 cuboctahedra that share corners with four equivalent ZrPu12 cuboctahedra, corners with eight equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen equivalent PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra.