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Title: Materials Data on LiTi2O4 by Materials Project

Abstract

LiTi2O4 crystallizes in the orthorhombic Imma 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.19 Å) and two longer (2.20 Å) Li–O bond lengths. 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 edges with four equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.02 Å) and four 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 corner and edge-sharing OLi2Ti3 square pyramids. Inmore » 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-760594
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:
1291671
DOI:
10.17188/1291671

Citation Formats

The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291671.
The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States. doi:10.17188/1291671.
The Materials Project. 2020. "Materials Data on LiTi2O4 by Materials Project". United States. doi:10.17188/1291671. https://www.osti.gov/servlets/purl/1291671. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291671,
title = {Materials Data on LiTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2O4 crystallizes in the orthorhombic Imma 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.19 Å) and two longer (2.20 Å) Li–O bond lengths. 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 edges with four equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.02 Å) and four 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 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 = {10.17188/1291671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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