Materials Data on Na2LiTiF6 by Materials Project

doi:10.17188/1759615

Title: Materials Data on Na2LiTiF6 by Materials Project

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Abstract

Na2LiTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Na–F bond lengths are 2.81 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.00 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ti3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1113901

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; Na2LiTiF6; F-Li-Na-Ti

OSTI Identifier:: 1759615

DOI:: https://doi.org/10.17188/1759615

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                    The Materials Project. Materials Data on Na2LiTiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759615.

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                    The Materials Project. Materials Data on Na2LiTiF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759615

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                    The Materials Project. 2020.  
"Materials Data on Na2LiTiF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759615.  https://www.osti.gov/servlets/purl/1759615. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759615,

  title        = {Materials Data on Na2LiTiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2LiTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Na–F bond lengths are 2.81 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.00 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ti3+ atom.},

  doi          = {10.17188/1759615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759615

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