Materials Data on NaNiO2 by Materials Project
NaNiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.38 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Ni–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of face, edge, and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.