Materials Data on Li4Ti9O20 by Materials Project

doi:10.17188/1301052

Title: Materials Data on Li4Ti9O20 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-772090

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; Li4Ti9O20; Li-O-Ti

OSTI Identifier:: 1301052

DOI:: https://doi.org/10.17188/1301052

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                    The Materials Project. Materials Data on Li4Ti9O20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301052.

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                    The Materials Project. Materials Data on Li4Ti9O20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301052

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                    The Materials Project. 2020.  
"Materials Data on Li4Ti9O20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301052.  https://www.osti.gov/servlets/purl/1301052. Pub date:Sat May 02 00:00:00 EDT 2020

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@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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DOI: https://doi.org/10.17188/1301052

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