Materials Data on NaCoO2 by Materials Project

Abstract

NaCoO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with twelve equivalent CoO6 octahedra, edges with six equivalent NaO6 octahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.41 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with twelve equivalent NaO6 octahedra, edges with six equivalent CoO6 octahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Co–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co3+ atoms.