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Title: Materials Data on Li3Ti6O13 by Materials Project

Abstract

Li3Ti6O13 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 five O2- atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.49 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.40 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2-more » is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three equivalent Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi4 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.83+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754801
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; Li3Ti6O13; Li-O-Ti
OSTI Identifier:
1289581
DOI:
https://doi.org/10.17188/1289581

Citation Formats

The Materials Project. Materials Data on Li3Ti6O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289581.
The Materials Project. Materials Data on Li3Ti6O13 by Materials Project. United States. doi:https://doi.org/10.17188/1289581
The Materials Project. 2020. "Materials Data on Li3Ti6O13 by Materials Project". United States. doi:https://doi.org/10.17188/1289581. https://www.osti.gov/servlets/purl/1289581. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289581,
title = {Materials Data on Li3Ti6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti6O13 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 five O2- atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.49 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.40 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three equivalent Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi4 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.83+ atoms.},
doi = {10.17188/1289581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}