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Title: Materials Data on Li3Ti4O8 by Materials Project

Abstract

Li3Ti4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 3–7°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two 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 3–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with ninemore » equivalent OLi2Ti3 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-752879
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:
1288835
DOI:
10.17188/1288835

Citation Formats

The Materials Project. Materials Data on Li3Ti4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288835.
The Materials Project. Materials Data on Li3Ti4O8 by Materials Project. United States. doi:10.17188/1288835.
The Materials Project. 2020. "Materials Data on Li3Ti4O8 by Materials Project". United States. doi:10.17188/1288835. https://www.osti.gov/servlets/purl/1288835. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288835,
title = {Materials Data on Li3Ti4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 3–7°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two 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 3–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first 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 equivalent OLi2Ti3 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1288835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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