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Title: Materials Data on LiTi2O4 by Materials Project

Abstract

LiTi2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.78 Å) and three longer (1.98 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to formmore » TiO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-776170
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:
1304159
DOI:
https://doi.org/10.17188/1304159

Citation Formats

The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304159.
The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1304159
The Materials Project. 2020. "Materials Data on LiTi2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1304159. https://www.osti.gov/servlets/purl/1304159. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304159,
title = {Materials Data on LiTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.78 Å) and three longer (1.98 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 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 TiO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.},
doi = {10.17188/1304159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}