Materials Data on Li4CuF7 by Materials Project

doi:10.17188/1288908

Title: Materials Data on Li4CuF7 by Materials Project

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Abstract

Li4CuF7 crystallizes in the monoclinic C2/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 five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-753130

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; Li4CuF7; Cu-F-Li

OSTI Identifier:: 1288908

DOI:: https://doi.org/10.17188/1288908

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                    The Materials Project. Materials Data on Li4CuF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288908.

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                    The Materials Project. Materials Data on Li4CuF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288908

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                    The Materials Project. 2020.  
"Materials Data on Li4CuF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288908.  https://www.osti.gov/servlets/purl/1288908. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288908,

  title        = {Materials Data on Li4CuF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4CuF7 crystallizes in the monoclinic C2/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 five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.},

  doi          = {10.17188/1288908},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288908

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