Materials Data on Li2Ti3NbO8 by Materials Project

doi:10.17188/1304186

Title: Materials Data on Li2Ti3NbO8 by Materials Project

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Abstract

Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.00 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Nb2+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Nb–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-776215

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; Li2Ti3NbO8; Li-Nb-O-Ti

OSTI Identifier:: 1304186

DOI:: https://doi.org/10.17188/1304186

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                    The Materials Project. Materials Data on Li2Ti3NbO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304186.

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                    The Materials Project. Materials Data on Li2Ti3NbO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304186

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                    The Materials Project. 2020.  
"Materials Data on Li2Ti3NbO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304186.  https://www.osti.gov/servlets/purl/1304186. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1304186,

  title        = {Materials Data on Li2Ti3NbO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.00 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Nb2+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Nb–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids.},

  doi          = {10.17188/1304186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1304186

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