DOI: 10.17188/1298167
title: Materials Data on Li7Ni9O16 by Materials Project

description: Li7Ni9O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are five inequivalent Ni+2.78+ sites. In the first Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. In the second Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the third Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the fourth Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.03–2.05 Å. In the fifth Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, corners with three equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form OLi2Ni4 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.