Materials Data on NaNiO2 by Materials Project

Abstract

NaNiO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 NiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (1.92 Å) and two longer (2.20 Å) Ni–O bond lengths. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.