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Title: Materials Data on LiTi2O4 by Materials Project

Abstract

LiTi2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the third O2- site, O2- ismore » bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-760378
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:
1291617
DOI:
10.17188/1291617

Citation Formats

The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291617.
The Materials Project. Materials Data on LiTi2O4 by Materials Project. United States. doi:10.17188/1291617.
The Materials Project. 2020. "Materials Data on LiTi2O4 by Materials Project". United States. doi:10.17188/1291617. https://www.osti.gov/servlets/purl/1291617. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291617,
title = {Materials Data on LiTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra.},
doi = {10.17188/1291617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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