Materials Data on PuPa3 by Materials Project

Abstract

PuPa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Pa atoms to form PuPa12 cuboctahedra that share corners with four equivalent PuPa12 cuboctahedra, corners with eight equivalent PaPu4Pa8 cuboctahedra, edges with eight equivalent PuPa12 cuboctahedra, edges with sixteen equivalent PaPu4Pa8 cuboctahedra, faces with four equivalent PuPa12 cuboctahedra, and faces with fourteen PaPu4Pa8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.22 Å) Pu–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Pu and eight Pa atoms to form PaPu4Pa8 cuboctahedra that share corners with twelve equivalent PaPu4Pa8 cuboctahedra, edges with eight equivalent PuPa12 cuboctahedra, edges with sixteen PaPu4Pa8 cuboctahedra, faces with four equivalent PuPa12 cuboctahedra, and faces with fourteen PaPu4Pa8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.22 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Pu and eight equivalent Pa atoms to form PaPu4Pa8 cuboctahedra that share corners with four equivalent PaPu4Pa8 cuboctahedra, corners with eight equivalent PuPa12 cuboctahedra, edges with twenty-four PaPu4Pa8 cuboctahedra, faces with six equivalent PuPa12 cuboctahedra, and faces with twelve PaPu4Pa8 cuboctahedra.