Materials Data on CeRh2O5 by Materials Project

Abstract

CeRh2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.47 Å. Rh+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce3+ and three equivalent Rh+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCeRh3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Rh+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms.