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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaPuO3 by Materials Project

BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPuO3 by Materials Project

BaPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent PuO6 octahedra. All Ba–O bond lengths are 3.12 Å. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 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 Pu–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pu4+ atoms.

36 MATERIALS SCIENCE↗