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Title: Materials Data on LiTi2O4 by Materials Project

Abstract

LiTi2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.87 Å) and four longer (2.10 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ti–O bond lengths.more » There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-675334
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; LiTi2O4; Li-O-Ti
OSTI Identifier:
1282667
DOI:
https://doi.org/10.17188/1282667

Citation Formats

The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282667.
The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1282667
The Materials Project. 2020. "Materials Data on LiTi2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1282667. https://www.osti.gov/servlets/purl/1282667. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282667,
title = {Materials Data on LiTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.87 Å) and four longer (2.10 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.03 Å) and two longer (2.04 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+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.},
doi = {10.17188/1282667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}