Materials Data on LiCuF4 by Materials Project

doi:10.17188/1291039

Title: Materials Data on LiCuF4 by Materials Project

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Abstract

LiCuF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.06–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.64 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-758283

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; LiCuF4; Cu-F-Li

OSTI Identifier:: 1291039

DOI:: https://doi.org/10.17188/1291039

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                    The Materials Project. Materials Data on LiCuF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291039.

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                    The Materials Project. Materials Data on LiCuF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291039

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                    The Materials Project. 2020.  
"Materials Data on LiCuF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291039.  https://www.osti.gov/servlets/purl/1291039. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1291039,

  title        = {Materials Data on LiCuF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCuF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.06–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.64 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms.},

  doi          = {10.17188/1291039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291039

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Materials Data on LiCuF4 by Materials Project

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LiCuF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra.more »« less
Materials Data on LiCuF4 by Materials Project

Dataset The Materials Project

LiCuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Li–F bond distances ranging from 1.98–2.24 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on LiCuF4 by Materials Project

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LiCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.27 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.80 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.
Materials Data on LiCuF4 by Materials Project

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LiCuF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.47 Å. Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Cu–F bond distances ranging from 1.88–1.93 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-more »« less
Materials Data on LiCuF4 by Materials Project

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LiCuF4 is Hydrophilite-derived structured and 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 1.97–2.42 Å. Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–F bond distances ranging from 1.88–1.97 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 secondmore »« less

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