Materials Data on Ni9O10 by Materials Project

Abstract

Ni9O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+2.22+ sites. In the first Ni+2.22+ site, Ni+2.22+ 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 2.06–2.14 Å. In the second Ni+2.22+ site, Ni+2.22+ 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 2–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the third Ni+2.22+ site, Ni+2.22+ 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 3–10°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the fourth Ni+2.22+ site, Ni+2.22+ 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 2–11°. There are a spread of Ni–O bond distances ranging from 1.96–2.17 Å. In the fifth Ni+2.22+ site, Ni+2.22+ 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 0–10°. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.22+ atoms to form ONi6 octahedra that share corners with two equivalent ONi6 octahedra, corners with four ONi5 square pyramids, edges with five ONi6 octahedra, and edges with seven ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to six Ni+2.22+ atoms to form ONi6 octahedra that share corners with three ONi6 octahedra, corners with three ONi5 square pyramids, edges with four ONi6 octahedra, and edges with eight ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi6 octahedra, corners with seven ONi5 square pyramids, edges with six ONi6 octahedra, and edges with two ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the fourth O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with two ONi6 octahedra, corners with seven ONi5 square pyramids, edges with five ONi6 octahedra, and edges with three ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the fifth O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with three ONi6 octahedra, corners with six ONi5 square pyramids, edges with four ONi6 octahedra, and edges with four ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.