DOI: 10.17188/1298977
title: Materials Data on Li2TiCo2O5 by Materials Project

description: Li2TiCo2O5 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 CoO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.04–2.37 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 LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 2.10–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with three TiO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form OLi2TiCo3 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, two Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six OLi3Ti2Co octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form OLi2TiCo3 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form a mixture of corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co2+ atoms to form OLi2TiCo3 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the tenth O2- site, O2- is bonded to three Li1+, two Ti4+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°.