Materials Data on Li2(NiO2)5 by Materials Project

Abstract

Li2(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 in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.06 Å. In the third Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.60+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.60+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.60+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ni+3.60+ atoms to form distorted edge-sharing OLiNi3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.60+ atoms.