Materials Data on PrRuO3 by Materials Project

Abstract

PrRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ru–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru3+ atoms to form distorted corner-sharing OPr2Ru2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ru3+ atoms.