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Title: Materials Data on Li2Ti3O6 by Materials Project

Abstract

Li2Ti3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.00 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to twomore » equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.« less

Publication Date:
Other Number(s):
mp-760539
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; Li2Ti3O6; Li-O-Ti
OSTI Identifier:
1282088
DOI:
10.17188/1282088

Citation Formats

The Materials Project. Materials Data on Li2Ti3O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282088.
The Materials Project. Materials Data on Li2Ti3O6 by Materials Project. United States. doi:10.17188/1282088.
The Materials Project. 2020. "Materials Data on Li2Ti3O6 by Materials Project". United States. doi:10.17188/1282088. https://www.osti.gov/servlets/purl/1282088. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282088,
title = {Materials Data on Li2Ti3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ti3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.00 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.},
doi = {10.17188/1282088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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