Materials Data on BaThO3 by Materials Project

Abstract

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.