Materials Data on Cs2LiCrF6 by Materials Project

doi:10.17188/1680282

Title: Materials Data on Cs2LiCrF6 by Materials Project

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Abstract

Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent CrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Cs–F bond distances ranging from 3.18–3.37 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. All Li–F bond lengths are 2.07 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Cr3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1206440

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; Cs2LiCrF6; Cr-Cs-F-Li

OSTI Identifier:: 1680282

DOI:: https://doi.org/10.17188/1680282

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                    The Materials Project. Materials Data on Cs2LiCrF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680282.

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                    The Materials Project. Materials Data on Cs2LiCrF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680282

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                    The Materials Project. 2020.  
"Materials Data on Cs2LiCrF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680282.  https://www.osti.gov/servlets/purl/1680282. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1680282,

  title        = {Materials Data on Cs2LiCrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent CrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Cs–F bond distances ranging from 3.18–3.37 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. All Li–F bond lengths are 2.07 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Cr3+ atom.},

  doi          = {10.17188/1680282},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680282

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