DOI: 10.17188/1297510
title: Materials Data on Li3Co2CuO6 by Materials Project

description: Li3Co2CuO6 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 CuO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 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 2.12–2.16 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 2.02–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Co+3.50+, and one Cu2+ atom to form OLi3Co2Cu octahedra that share corners with six OLi3CoCu2 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three Li1+, one Co+3.50+, and two equivalent Cu2+ atoms to form OLi3CoCu2 octahedra that share corners with six OLi3CoCu2 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.50+ atoms to form OLi3Co3 octahedra that share corners with six OLi3CoCu2 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to three Li1+, one Co+3.50+, and two equivalent Cu2+ atoms to form OLi3CoCu2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Co+3.50+, and one Cu2+ atom to form OLi3Co2Cu octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.50+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Co2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–2°.