Materials Data on Ca(RhO2)2 by Materials Project

Abstract

CaRh2O4 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 2.39–2.63 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.06–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Rh3+ atoms.