Materials Data on LiNi9O10 by Materials Project

Abstract

LiNi9O10 is Caswellsilverite-like 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 twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. There are five inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.09–2.11 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.11+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to six Ni+2.11+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.