Materials Data on Li2CuF4 by Materials Project

doi:10.17188/1290750

Title: Materials Data on Li2CuF4 by Materials Project

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Abstract

Li2CuF4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.

Publication Date:: 2020-05-02

Other Number(s):: mp-757235

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-F-Li; Li2CuF4; crystal structure

OSTI Identifier:: 1290750

DOI:: https://doi.org/10.17188/1290750

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                    Materials Data on Li2CuF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290750.

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                    Materials Data on Li2CuF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290750

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                    2020.  
"Materials Data on Li2CuF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290750.  https://www.osti.gov/servlets/purl/1290750. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1290750,

  title        = {Materials Data on Li2CuF4 by Materials Project},

  
  abstractNote = {Li2CuF4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.},

  doi          = {10.17188/1290750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290750

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Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 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 in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. Cu2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.57 Å. Theremore »« less
Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.68 Å. Cu2+ is bonded to six F1- atoms to form distorted edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three equivalent Li1+ andmore »« less
Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.58 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.89 Å. F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ and one Cu2+ atom.
Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 crystallizes in the trigonal R-3 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 four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging frommore »« less
Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.92 Å) and fourmore »« less

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