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 to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 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 2.32–2.46 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa4Co trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.