Materials Data on Ca3(CoO3)2 by Materials Project

Abstract

Ca3Co2O6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca3Co2O6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.12–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.16–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the second Co3+ site, Co3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Co3+ atoms.