Materials Data on Na2LiAlF6 by Materials Project

doi:10.17188/1281388

Title: Materials Data on Na2LiAlF6 by Materials Project

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Abstract

Na2LiAlF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-6604

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; Na2LiAlF6; Al-F-Li-Na

OSTI Identifier:: 1281388

DOI:: https://doi.org/10.17188/1281388

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                    The Materials Project. Materials Data on Na2LiAlF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281388.

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                    The Materials Project. Materials Data on Na2LiAlF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281388

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                    The Materials Project. 2020.  
"Materials Data on Na2LiAlF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281388.  https://www.osti.gov/servlets/purl/1281388. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1281388,

  title        = {Materials Data on Na2LiAlF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2LiAlF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.},

  doi          = {10.17188/1281388},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281388

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