Materials Data on Ni15O16 by Materials Project

Abstract

Ni15O16 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.13+ sites. In the first Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. In the second Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with two equivalent ONi6 octahedra, corners with four equivalent ONi5 square pyramids, edges with eight ONi6 octahedra, and edges with four equivalent ONi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Ni+2.13+ atoms to form ONi5 square pyramids that share corners with four equivalent ONi6 octahedra, corners with five equivalent ONi5 square pyramids, and edges with eight ONi6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded to six equivalent Ni+2.13+ atoms to form ONi6 octahedra that share corners with six equivalent ONi6 octahedra, edges with six equivalent ONi6 octahedra, and edges with six equivalent ONi5 square pyramids. The corner-sharing octahedral tilt angles are 3°.