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 2.26–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.79 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Co3+ atom.