Materials Data on NaCoO2 by Materials Project

Abstract

NaCoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.34 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Co–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing ONa3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.