Materials Data on Cs2TcF6 by Materials Project

doi:10.17188/1675985

Title: Materials Data on Cs2TcF6 by Materials Project

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Abstract

Cs2TcF6 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 TcF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–F bond distances ranging from 3.22–3.32 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Tc–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tc4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1079364

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; Cs2TcF6; Cs-F-Tc

OSTI Identifier:: 1675985

DOI:: https://doi.org/10.17188/1675985

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                    The Materials Project. Materials Data on Cs2TcF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675985.

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                    The Materials Project. Materials Data on Cs2TcF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675985

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                    The Materials Project. 2020.  
"Materials Data on Cs2TcF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675985.  https://www.osti.gov/servlets/purl/1675985. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1675985,

  title        = {Materials Data on Cs2TcF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2TcF6 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 TcF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–F bond distances ranging from 3.22–3.32 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Tc–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tc4+ atom.},

  doi          = {10.17188/1675985},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675985

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