Materials Data on Li(NiO2)5 by Materials Project

Abstract

Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent Ni+3.80+ sites. In the first Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) Ni–O bond length. In the third Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms.