Materials Data on LiTi2O4 by Materials Project

doi:10.17188/1288853

Title: Materials Data on LiTi2O4 by Materials Project

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Abstract

LiTi2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-752942

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; LiTi2O4; Li-O-Ti

OSTI Identifier:: 1288853

DOI:: https://doi.org/10.17188/1288853

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                    The Materials Project. Materials Data on LiTi2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288853.

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                    The Materials Project. Materials Data on LiTi2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288853

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                    The Materials Project. 2020.  
"Materials Data on LiTi2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288853.  https://www.osti.gov/servlets/purl/1288853. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1288853,

  title        = {Materials Data on LiTi2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTi2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.},

  doi          = {10.17188/1288853},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288853

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