Materials Data on Li2CuF6 by Materials Project

doi:10.17188/1291355

Title: Materials Data on Li2CuF6 by Materials Project

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Abstract

Li2CuF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.03–2.06 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.87 Å) and two longer (1.89 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Cu atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Cu atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-759169

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; Li2CuF6; Cu-F-Li

OSTI Identifier:: 1291355

DOI:: https://doi.org/10.17188/1291355

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                    The Materials Project. Materials Data on Li2CuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291355.

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                    The Materials Project. Materials Data on Li2CuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291355

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                    The Materials Project. 2020.  
"Materials Data on Li2CuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291355.  https://www.osti.gov/servlets/purl/1291355. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291355,

  title        = {Materials Data on Li2CuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CuF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.03–2.06 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.87 Å) and two longer (1.89 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Cu atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Cu atom.},

  doi          = {10.17188/1291355},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291355

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