Materials Data on Li4Ti15O32 by Materials Project

doi:10.17188/1291466

Title: Materials Data on Li4Ti15O32 by Materials Project

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Abstract

Li4Ti15O32 crystallizes in the trigonal R-3m 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 nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is three shorter (1.96 Å) and one longer (2.00 Å) Li–O bond length. In the second 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 55–62°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is three shorter (1.92 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-759678

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; Li4Ti15O32; Li-O-Ti

OSTI Identifier:: 1291466

DOI:: https://doi.org/10.17188/1291466

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                    The Materials Project. Materials Data on Li4Ti15O32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291466.

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                    The Materials Project. Materials Data on Li4Ti15O32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291466

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                    The Materials Project. 2020.  
"Materials Data on Li4Ti15O32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291466.  https://www.osti.gov/servlets/purl/1291466. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291466,

  title        = {Materials Data on Li4Ti15O32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Ti15O32 crystallizes in the trigonal R-3m 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 nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is three shorter (1.96 Å) and one longer (2.00 Å) Li–O bond length. In the second 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 55–62°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is three shorter (1.92 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Ti4+ atoms.},

  doi          = {10.17188/1291466},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291466

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