Materials Data on TlFeBr4 by Materials Project

doi:10.17188/1203824

Title: Materials Data on TlFeBr4 by Materials Project

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Abstract

FeTlBr4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.44–3.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-29423

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; TlFeBr4; Br-Fe-Tl

OSTI Identifier:: 1203824

DOI:: https://doi.org/10.17188/1203824

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                    The Materials Project. Materials Data on TlFeBr4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203824.

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                    The Materials Project. Materials Data on TlFeBr4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203824

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                    The Materials Project. 2020.  
"Materials Data on TlFeBr4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203824.  https://www.osti.gov/servlets/purl/1203824. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1203824,

  title        = {Materials Data on TlFeBr4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeTlBr4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.44–3.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1203824},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1203824

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