Materials Data on CsLi3F4 by Materials Project

doi:10.17188/1268805

Title: Materials Data on CsLi3F4 by Materials Project

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Abstract

CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-555439

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; CsLi3F4; Cs-F-Li

OSTI Identifier:: 1268805

DOI:: https://doi.org/10.17188/1268805

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                    The Materials Project. Materials Data on CsLi3F4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1268805.

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                    The Materials Project. Materials Data on CsLi3F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268805

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                    The Materials Project. 2017.  
"Materials Data on CsLi3F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268805.  https://www.osti.gov/servlets/purl/1268805. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1268805,

  title        = {Materials Data on CsLi3F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms.},

  doi          = {10.17188/1268805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268805

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