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Title: Materials Data on Li4Ti7O16 by Materials Project

Abstract

Li4Ti7O16 crystallizes in the orthorhombic Pnnm 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 eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. In the third Ti4+more » site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-531820
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4Ti7O16; Li-O-Ti
OSTI Identifier:
1263350
DOI:
https://doi.org/10.17188/1263350

Citation Formats

The Materials Project. Materials Data on Li4Ti7O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263350.
The Materials Project. Materials Data on Li4Ti7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1263350
The Materials Project. 2020. "Materials Data on Li4Ti7O16 by Materials Project". United States. doi:https://doi.org/10.17188/1263350. https://www.osti.gov/servlets/purl/1263350. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1263350,
title = {Materials Data on Li4Ti7O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Ti7O16 crystallizes in the orthorhombic Pnnm 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 eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.},
doi = {10.17188/1263350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}