DOI: 10.17188/1293529
title: Materials Data on Li5Ti2Co5O12 by Materials Project

description: Li5Ti2Co5O12 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 TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 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 TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 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 2.09–2.23 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 TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the fourth 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 TiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.02–2.36 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 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 5–11°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 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 1–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are five inequivalent Co+2.20+ sites. In the first Co+2.20+ site, Co+2.20+ 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 TiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the second Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. In the third Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two TiO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. In the fourth Co+2.20+ site, Co+2.20+ 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 TiO6 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 2.08–2.11 Å. In the fifth Co+2.20+ site, Co+2.20+ 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 TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the seventh O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the ninth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the tenth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi2TiCo3 octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.20+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi2TiCo3 octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the twelfth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°.