Materials Data on Li2Ti13O22 by Materials Project

doi:10.17188/1301078

Title: Materials Data on Li2Ti13O22 by Materials Project

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Abstract

Li2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.80–2.90 Å. There are five inequivalent Ti+3.23+ sites. In the first Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the fourth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There aremore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-772150

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Li-O-Ti; Li2Ti13O22; crystal structure

OSTI Identifier:: 1301078

DOI:: https://doi.org/10.17188/1301078

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                    Materials Data on Li2Ti13O22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301078.

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                    Materials Data on Li2Ti13O22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301078

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                    2020.  
"Materials Data on Li2Ti13O22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301078.  https://www.osti.gov/servlets/purl/1301078. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1301078,

  title        = {Materials Data on Li2Ti13O22 by Materials Project},

  
  abstractNote = {Li2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.80–2.90 Å. There are five inequivalent Ti+3.23+ sites. In the first Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the fourth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fifth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.23+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.23+ atoms to form distorted edge-sharing OLiTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.23+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.23+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and four Ti+3.23+ atoms.},

  doi          = {10.17188/1301078},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301078

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