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Title: Materials Data on Li3Ti4O8 by Materials Project

Abstract

Li3Ti4O8 crystallizes in the monoclinic C2/m 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 LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with eight TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. 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 TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share cornersmore » with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third 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 equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Ti+3.25+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four equivalent OLi2Ti3 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-753131
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Ti4O8; Li-O-Ti
OSTI Identifier:
1288909
DOI:
https://doi.org/10.17188/1288909

Citation Formats

The Materials Project. Materials Data on Li3Ti4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288909.
The Materials Project. Materials Data on Li3Ti4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1288909
The Materials Project. 2020. "Materials Data on Li3Ti4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1288909. https://www.osti.gov/servlets/purl/1288909. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288909,
title = {Materials Data on Li3Ti4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti4O8 crystallizes in the monoclinic C2/m 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 LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with eight TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. 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 TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.11 Å) Ti–O bond lengths. 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 LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third 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 equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Ti+3.25+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four equivalent OLi2Ti3 square pyramids.},
doi = {10.17188/1288909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}