Materials Data on Ca3FeRhO6 by Materials Project

Abstract

Ca3FeRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.10 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent FeO6 pentagonal pyramids. All Rh–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Ca2+, one Fe3+, and one Rh3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeRh octahedra. The corner-sharing octahedra tilt angles range from 0–69°.