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Title: Materials Data on Li3Ti8O16 by Materials Project

Abstract

Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2-more » sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1222545
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; Li3Ti8O16; Li-O-Ti
OSTI Identifier:
1711633
DOI:
https://doi.org/10.17188/1711633

Citation Formats

The Materials Project. Materials Data on Li3Ti8O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711633.
The Materials Project. Materials Data on Li3Ti8O16 by Materials Project. United States. doi:https://doi.org/10.17188/1711633
The Materials Project. 2020. "Materials Data on Li3Ti8O16 by Materials Project". United States. doi:https://doi.org/10.17188/1711633. https://www.osti.gov/servlets/purl/1711633. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711633,
title = {Materials Data on Li3Ti8O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.},
doi = {10.17188/1711633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}