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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaThO3 by Materials Project

BaThO3 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 ThO6 octahedra. All Ba–O bond lengths are 3.25 Å. Th4+ is bonded to six equivalent O2- atoms to form ThO6 octahedra that share corners with six equivalent ThO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Th–O bond lengths are 2.30 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaThO3 by Materials Project

BaThO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. Th4+ is bonded to six O2- atoms to form corner-sharing ThO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Th–O bond distances ranging from 2.33–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Th4+ atoms to form distorted corner-sharing OBa2Th2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗