Materials Data on NaNiO3 by Materials Project

Abstract

NaNiO3 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 NiO6 octahedra. All Na–O bond lengths are 2.70 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.91 Å. O is bonded to four equivalent Na and two equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.