DOI: 10.17188/1297113
title: Materials Data on Li5Co5(NiO6)2 by Materials Project

description: Li5Co5(NiO6)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 1.98–2.25 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 two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.98–2.27 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 LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Co–O bond distances ranging from 1.98–2.15 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CoO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.91–2.13 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four LiO6 octahedra, edges with two CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two CoO6 octahedra, corners with four LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two CoO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six OLi2Co3Ni octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the tenth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six OLi2Co3Ni octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eleventh O2- site, O2- is bonded to two Li1+, three Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Co3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the twelfth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 4–9°.