Materials Data on Ca2CoRhO6 by Materials Project
Ca2RhCoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.90–2.05 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.21 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the third O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face and corner-sharing OCa3CoRh square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the eleventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom.