Materials Data on Na3Li3Sc2F12 by Materials Project

doi:10.17188/1189885

Title: Materials Data on Na3Li3Sc2F12 by Materials Project

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Abstract

Na3Li3Sc2F12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.44 Å) and four longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 1.89 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Sc3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-14023

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; Na3Li3Sc2F12; F-Li-Na-Sc

OSTI Identifier:: 1189885

DOI:: https://doi.org/10.17188/1189885

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                    The Materials Project. Materials Data on Na3Li3Sc2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189885.

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                    The Materials Project. Materials Data on Na3Li3Sc2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189885

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                    The Materials Project. 2020.  
"Materials Data on Na3Li3Sc2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189885.  https://www.osti.gov/servlets/purl/1189885. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1189885,

  title        = {Materials Data on Na3Li3Sc2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Li3Sc2F12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.44 Å) and four longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 1.89 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Sc3+ atom.},

  doi          = {10.17188/1189885},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1189885

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