Materials Data on Li2Fe3F8 by Materials Project

doi:10.17188/1305360

Title: Materials Data on Li2Fe3F8 by Materials Project

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Abstract

Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with five FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–F bond distances ranging from 2.04–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-777924

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; Li2Fe3F8; F-Fe-Li

OSTI Identifier:: 1305360

DOI:: https://doi.org/10.17188/1305360

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                    The Materials Project. Materials Data on Li2Fe3F8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1305360.

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                    The Materials Project. Materials Data on Li2Fe3F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305360

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                    The Materials Project. 2017.  
"Materials Data on Li2Fe3F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305360.  https://www.osti.gov/servlets/purl/1305360. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1305360,

  title        = {Materials Data on Li2Fe3F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with five FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–F bond distances ranging from 2.04–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with three FeF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–F bond distances ranging from 2.02–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with three FeF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–F bond distances ranging from 2.03–2.22 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.},

  doi          = {10.17188/1305360},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1305360

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