Materials Data on Na3(NiO2)2 by Materials Project

Abstract

Na3(NiO2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.84 Å. O2- is bonded to four Na1+ and two Ni+2.50+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.