Materials Data on CaRhO3 by Materials Project

Abstract

CaRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted corner-sharing OCa2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Rh4+ atoms.