Materials Data on Ca6Co3RhO12 by Materials Project

Abstract

Ca6RhCo3O12 crystallizes in the trigonal R-3 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 2.30–2.61 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent CoO6 pentagonal pyramids. All Rh–O bond lengths are 2.03 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share a faceface with one RhO6 octahedra and a faceface with one CoO6 octahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+, one Rh4+, and one Co+2.67+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4CoRh octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two Co+2.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°.