Materials Data on Na3CoO3 by Materials Project

Abstract

Na3CoO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six 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 2.21–2.92 Å. In the second 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 2.25–2.88 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 2.30–2.35 Å. In the fourth 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 2.21–2.91 Å. In the fifth 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 2.26–2.89 Å. In the sixth 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 2.29–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the second Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom.