Materials Data on Li8CoNi9O20 by Materials Project

Abstract

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.11 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.15 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.14 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share 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 1.91–1.95 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the seven