Materials Data on Li2AlCuF6 by Materials Project

doi:10.17188/1710944

Title: Materials Data on Li2AlCuF6 by Materials Project

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Abstract

Li2CuAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent AlF6 octahedra. All Li–F bond lengths are 2.82 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.16 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.81 Å. F1- is bonded in a distorted linear geometry to four equivalent Li1+, one Cu1+, and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1111683

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; Li2AlCuF6; Al-Cu-F-Li

OSTI Identifier:: 1710944

DOI:: https://doi.org/10.17188/1710944

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                    The Materials Project. Materials Data on Li2AlCuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710944.

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                    The Materials Project. Materials Data on Li2AlCuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710944

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                    The Materials Project. 2020.  
"Materials Data on Li2AlCuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710944.  https://www.osti.gov/servlets/purl/1710944. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1710944,

  title        = {Materials Data on Li2AlCuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CuAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent AlF6 octahedra. All Li–F bond lengths are 2.82 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.16 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.81 Å. F1- is bonded in a distorted linear geometry to four equivalent Li1+, one Cu1+, and one Al3+ atom.},

  doi          = {10.17188/1710944},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1710944

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