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Title: Materials Data on Li3Ti4O8 by Materials Project

Abstract

Li3Ti4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. There are three inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bondedmore » to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ti+3.25+ atoms to form OLiTi4 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLiTi4 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-761891
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Ti4O8; Li-O-Ti
OSTI Identifier:
1292328
DOI:
10.17188/1292328

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Ti4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292328.
Persson, Kristin, & Project, Materials. Materials Data on Li3Ti4O8 by Materials Project. United States. doi:10.17188/1292328.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Ti4O8 by Materials Project". United States. doi:10.17188/1292328. https://www.osti.gov/servlets/purl/1292328. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1292328,
title = {Materials Data on Li3Ti4O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Ti4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. There are three inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ti+3.25+ atoms to form OLiTi4 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLiTi4 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1292328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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