Materials Data on Li2CuF4 by Materials Project

doi:10.17188/1288906

Title: Materials Data on Li2CuF4 by Materials Project

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Abstract

Li2CuF4 crystallizes in the orthorhombic Cmce 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 7–8°. There are a spread of Li–F bond distances ranging from 2.07–2.12 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-753123

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; Li2CuF4; Cu-F-Li

OSTI Identifier:: 1288906

DOI:: https://doi.org/10.17188/1288906

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                    The Materials Project. Materials Data on Li2CuF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288906.

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                    The Materials Project. Materials Data on Li2CuF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288906

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                    The Materials Project. 2020.  
"Materials Data on Li2CuF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288906.  https://www.osti.gov/servlets/purl/1288906. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288906,

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

  author       = {The Materials Project},

  abstractNote = {Li2CuF4 crystallizes in the orthorhombic Cmce 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 7–8°. There are a spread of Li–F bond distances ranging from 2.07–2.12 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1288906},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288906

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Materials Data on Li2CuF4 by Materials Project

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Li2CuF4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–F bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–Fmore »« less
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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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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
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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 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

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