DOI: 10.17188/1287799
title: Materials Data on Li9Co9O17 by Materials Project

description: Li9Co9O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four CoO6 octahedra, corners with two LiO5 square pyramids, corners with three CoO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two CoO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, edges with two CoO5 square pyramids, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five CoO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with three CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CoO6 octahedra, corners with two LiO5 square pyramids, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five LiO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.88–2.06 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with four LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with two LiO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, edges with two LiO5 square pyramids, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four LiO6 octahedra, corners with two CoO5 square pyramids, corners with three LiO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, corners with three LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three LiO6 octahedra, corners with two CoO5 square pyramids, corners with four LiO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.