Materials Data on NiO2 by Materials Project

Abstract

NiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ni–O bond distances ranging from 1.85–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ni–O bond distances ranging from 1.84–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms.