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Title: Materials Data on Li4Ti3O8 by Materials Project

Abstract

Li4Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.19 Å) and two longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 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 10–11°. There are two shorter (2.08 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the firstmore » Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent TiO6 octahedra and edges with eight LiO6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four equivalent OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 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 Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four OLi3Ti2 square pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-755266
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; Li4Ti3O8; Li-O-Ti
OSTI Identifier:
1289884
DOI:
10.17188/1289884

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4Ti3O8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1289884.
Persson, Kristin, & Project, Materials. Materials Data on Li4Ti3O8 by Materials Project. United States. doi:10.17188/1289884.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li4Ti3O8 by Materials Project". United States. doi:10.17188/1289884. https://www.osti.gov/servlets/purl/1289884. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1289884,
title = {Materials Data on Li4Ti3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.19 Å) and two longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 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 10–11°. There are two shorter (2.08 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent TiO6 octahedra and edges with eight LiO6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four equivalent OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 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 Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four OLi3Ti2 square pyramids.},
doi = {10.17188/1289884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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