Materials Data on Ca2FeRhO6 by Materials Project
Ca2FeRhO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. Rh is bonded to six O atoms to form RhO6 octahedra that share a faceface with one FeO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.94–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the third O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the fifth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids. In the sixth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids.