Materials Data on LiCaFeF6 by Materials Project

doi:10.17188/1676632

Title: Materials Data on LiCaFeF6 by Materials Project

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Abstract

LiCaFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.07 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Ca–F bond lengths are 2.31 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1211093

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; LiCaFeF6; Ca-F-Fe-Li

OSTI Identifier:: 1676632

DOI:: https://doi.org/10.17188/1676632

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                    The Materials Project. Materials Data on LiCaFeF6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676632.

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                    The Materials Project. Materials Data on LiCaFeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676632

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                    The Materials Project. 2019.  
"Materials Data on LiCaFeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676632.  https://www.osti.gov/servlets/purl/1676632. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676632,

  title        = {Materials Data on LiCaFeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCaFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.07 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Ca–F bond lengths are 2.31 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Fe3+ atom.},

  doi          = {10.17188/1676632},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676632

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