Materials Data on BaPrO3 by Materials Project

Abstract

BaPrO3 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 2.72–3.38 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Pr–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra.