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Title: Materials Data on LiTi3O4 by Materials Project

Abstract

LiTi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm 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 two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.99 Å) and four longer (2.10 Å) Li–O bond lengths. There are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.18 Å) Ti–O bond lengths. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded to two equivalent Li1+ and four Ti+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Ti+2.33+ atoms to form OLiTi5 octahedra that share corners with six equivalent OLiTi5 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1312132
Report Number(s):
mp-867744
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiTi3O4; Li-O-Ti

Citation Formats

The Materials Project. Materials Data on LiTi3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312132.
The Materials Project. Materials Data on LiTi3O4 by Materials Project. United States. https://doi.org/10.17188/1312132
The Materials Project. Sun . "Materials Data on LiTi3O4 by Materials Project". United States. https://doi.org/10.17188/1312132. https://www.osti.gov/servlets/purl/1312132.
@article{osti_1312132,
title = {Materials Data on LiTi3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm 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 two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.99 Å) and four longer (2.10 Å) Li–O bond lengths. There are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.18 Å) Ti–O bond lengths. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Ti+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Ti+2.33+ atoms to form OLiTi5 octahedra that share corners with six equivalent OLiTi5 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1312132},
url = {https://www.osti.gov/biblio/1312132}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}