Materials Data on AlTlF4 by Materials Project

doi:10.17188/1207375

Title: Materials Data on AlTlF4 by Materials Project

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Abstract

TlAlF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.39 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl1+ and two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-3751

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; AlTlF4; Al-F-Tl

OSTI Identifier:: 1207375

DOI:: https://doi.org/10.17188/1207375

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                    The Materials Project. Materials Data on AlTlF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207375.

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                    The Materials Project. Materials Data on AlTlF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207375

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                    The Materials Project. 2020.  
"Materials Data on AlTlF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207375.  https://www.osti.gov/servlets/purl/1207375. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207375,

  title        = {Materials Data on AlTlF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlAlF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.39 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl1+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1207375},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207375

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