Materials Data on LiTi8O13 by Materials Project

doi:10.17188/1290227

Title: Materials Data on LiTi8O13 by Materials Project

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Abstract

LiTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.76 Å. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.12+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-755797

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; LiTi8O13; Li-O-Ti

OSTI Identifier:: 1290227

DOI:: https://doi.org/10.17188/1290227

Citation Formats


                    The Materials Project. Materials Data on LiTi8O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290227.

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                    The Materials Project. Materials Data on LiTi8O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290227

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                    The Materials Project. 2020.  
"Materials Data on LiTi8O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290227.  https://www.osti.gov/servlets/purl/1290227. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1290227,

  title        = {Materials Data on LiTi8O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.76 Å. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.12+ atoms.},

  doi          = {10.17188/1290227},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290227

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