Materials Data on Ca3Fe2(RhO6)2 by Materials Project

Abstract

Ca3Fe2(RhO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.08 Å. Rh is bonded to six O atoms to form RhO6 octahedra that share faces with two FeO6 pentagonal pyramids. There is three shorter (1.96 Å) and three longer (1.99 Å) Rh–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Ca, one Fe, and one Rh atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Fe, and one Rh atom.