Materials Data on Ca3Co2(RhO6)2 by Materials Project

Abstract

Ca3Co2(RhO6)2 crystallizes in the triclinic P1 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 2.34–2.68 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two RhO6 octahedra, edges with two equivalent CoO6 pentagonal pyramids, and faces with two RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.37–2.64 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 2.39–2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.92–2.02 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.92–2.44 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 pentagonal pyramids that share edges with two equivalent CaO8 hexagonal bipyramids and faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom.