Materials Data on CaRhO3 by Materials Project

Abstract

CaRhO3 crystallizes in the orthorhombic Cmcm 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 2.33–2.54 Å. Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Rh–O bond lengths. 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 OCa2Rh2 tetrahedra that share corners with eight equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, and edges with six equivalent OCa3Rh2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa3Rh2 square pyramids that share corners with nine equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, edges with six equivalent OCa3Rh2 square pyramids, and edges with three equivalent OCa2Rh2 tetrahedra.