Materials Data on NaCoO3 by Materials Project

Abstract

NaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Na–O bond lengths are 2.66 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.88 Å. O is bonded to four equivalent Na and two equivalent Co atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.