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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNpO3 by Materials Project

BaNpO3 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 NpO6 octahedra. All Ba–O bond lengths are 3.13 Å. Np4+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Np4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNpO4 by Materials Project

BaNpO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Np–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Np6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms.

36 MATERIALS SCIENCE↗