Materials Data on Ca2Co9O13 by Materials Project

Abstract

Ca2Co9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.12–2.70 Å. There are five inequivalent Co+2.44+ sites. In the first Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.88–2.32 Å. In the second Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.99–2.33 Å. In the third Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.74–2.33 Å. In the fourth Co+2.44+ site, Co+2.44+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the fifth Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.89–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Co+2.44+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Co+2.44+ atoms. In the third O2- site, O2- is bonded to five Co+2.44+ atoms to form distorted edge-sharing OCo5 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+2.44+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+2.44+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ca2+ and five Co+2.44+ atoms. In the seventh O2- site, O2- is bonded to six Co+2.44+ atoms to form a mixture of distorted edge and corner-sharing OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°.