Materials Data on Na3CoO3 by Materials Project

Abstract

Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. Co3+ is bonded to four O2- atoms to form edge-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Co3+ atom.