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Title: Materials Data on Li4Ti9O20 by Materials Project

Abstract

Li4Ti9O20 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.96 Å) and one longer (2.26 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.83 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the third O2- site,more » O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-772090
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; Li4Ti9O20; Li-O-Ti
OSTI Identifier:
1301052
DOI:
10.17188/1301052

Citation Formats

The Materials Project. Materials Data on Li4Ti9O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301052.
The Materials Project. Materials Data on Li4Ti9O20 by Materials Project. United States. doi:10.17188/1301052.
The Materials Project. 2020. "Materials Data on Li4Ti9O20 by Materials Project". United States. doi:10.17188/1301052. https://www.osti.gov/servlets/purl/1301052. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301052,
title = {Materials Data on Li4Ti9O20 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Ti9O20 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.96 Å) and one longer (2.26 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.83 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.},
doi = {10.17188/1301052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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