Materials Data on Ba2NdPuO6 by Materials Project

Abstract

Ba2PuNdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent NdO6 octahedra. All Ba–O bond lengths are 3.16 Å. Pu5+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.13 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.33 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu5+, and one Nd3+ atom.