Materials Data on Co9O13 by Materials Project

Abstract

Co9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–2.19 Å. In the second Co+2.89+ site, Co+2.89+ 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 1.97–2.25 Å. In the third Co+2.89+ site, Co+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.58–2.44 Å. In the fourth Co+2.89+ site, Co+2.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the fifth Co+2.89+ site, Co+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.68–2.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Co+2.89+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Co+2.89+ atoms. In the third O2- site, O2- is bonded to five Co+2.89+ atoms to form distorted edge-sharing OCo5 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.89+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.89+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Co+2.89+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to six Co+2.89+ atoms.