DOI: 10.17188/1283313
title: Materials Data on Li17Ti20O40 by Materials Project

description: Li17Ti20O40 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seventeen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.10 Å) and five longer (2.11 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.10 Å) and five longer (2.11 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–O bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–O bond distances ranging from 2.05–2.11 Å. There are twenty inequivalent Ti+3.15+ sites. In the first Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the third Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the fourth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fifth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the sixth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the seventh Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.06 Å) and five longer (2.07 Å) Ti–O bond lengths. In the eighth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the ninth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the tenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the eleventh Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. In the twelfth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the thirteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fourteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. In the sixteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the seventeenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. In the eighteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the nineteenth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (1.98 Å) and four longer (2.03 Å) Ti–O bond lengths. In the twentieth Ti+3.15+ site, Ti+3.15+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six TiO6 octahed