Materials Data on Li2Fe3F8 by Materials Project

doi:10.17188/1304348

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. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four inequivalent F1- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-776648

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:: 1304348

DOI:: https://doi.org/10.17188/1304348

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                    The Materials Project. Materials Data on Li2Fe3F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304348.

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                    The Materials Project. Materials Data on Li2Fe3F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304348

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                    The Materials Project. 2020.  
"Materials Data on Li2Fe3F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304348.  https://www.osti.gov/servlets/purl/1304348. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1304348,

  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. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped 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 Fe2+ atoms.},

  doi          = {10.17188/1304348},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1304348

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Materials Data on Li2Fe3F8 (SG:14) by Materials Project

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Li2Fe3F8 crystallizes in the monoclinic P2 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 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second 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 36–71°. There are a spread of Li–F bond distancesmore »« less
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