Materials Data on Cs6Co2O7 by Materials Project

Abstract

Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.14 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom.