Materials Data on Li3CuF6 by Materials Project

doi:10.17188/1291530

Title: Materials Data on Li3CuF6 by Materials Project

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Abstract

Li3CuF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cu–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-759901

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; Li3CuF6; Cu-F-Li

OSTI Identifier:: 1291530

DOI:: https://doi.org/10.17188/1291530

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                    The Materials Project. Materials Data on Li3CuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291530.

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                    The Materials Project. Materials Data on Li3CuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291530

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                    The Materials Project. 2020.  
"Materials Data on Li3CuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291530.  https://www.osti.gov/servlets/purl/1291530. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1291530,

  title        = {Materials Data on Li3CuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3CuF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cu–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom.},

  doi          = {10.17188/1291530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291530

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Materials Data on Li3CuF6 by Materials Project

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Li3CuF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with two CuF6 octahedra, corners with four equivalent LiF6 pentagonal pyramids, edges with two CuF6 octahedra, and edges with four equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Li–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra thatmore »« less
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