Materials Data on Li3CrF6 by Materials Project

doi:10.17188/1707012

Title: Materials Data on Li3CrF6 by Materials Project

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Abstract

Li3CrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CrF6 octahedra. All Li–F bond lengths are 2.73 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.91 Å. F1- is bonded in a linear geometry to five Li1+ and one Cr3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Aug 15 00:00:00 EDT 2018

Other Number(s):: mp-1111688

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; Li3CrF6; Cr-F-Li

OSTI Identifier:: 1707012

DOI:: https://doi.org/10.17188/1707012

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                    The Materials Project. Materials Data on Li3CrF6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1707012.

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                    The Materials Project. Materials Data on Li3CrF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707012

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                    The Materials Project. 2018.  
"Materials Data on Li3CrF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707012.  https://www.osti.gov/servlets/purl/1707012. Pub date:Wed Aug 15 00:00:00 EDT 2018

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@article{osti_1707012,

  title        = {Materials Data on Li3CrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3CrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CrF6 octahedra. All Li–F bond lengths are 2.73 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.91 Å. F1- is bonded in a linear geometry to five Li1+ and one Cr3+ atom.},

  doi          = {10.17188/1707012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Aug 15 00:00:00 EDT 2018},

  month        = {Wed Aug 15 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1707012

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