Materials Data on CaTlF3 by Materials Project

doi:10.17188/1732253

Title: Materials Data on CaTlF3 by Materials Project

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Abstract

CaTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.07–3.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1097061

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; CaTlF3; Ca-F-Tl

OSTI Identifier:: 1732253

DOI:: https://doi.org/10.17188/1732253

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                    The Materials Project. Materials Data on CaTlF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732253.

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                    The Materials Project. Materials Data on CaTlF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732253

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                    The Materials Project. 2020.  
"Materials Data on CaTlF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732253.  https://www.osti.gov/servlets/purl/1732253. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732253,

  title        = {Materials Data on CaTlF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.07–3.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1732253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732253

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