Materials Data on BaPrO3 by Materials Project

Abstract

BaPrO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.35 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.