Materials Data on AlTlBr4 by Materials Project

doi:10.17188/1274093

Title: Materials Data on AlTlBr4 by Materials Project

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Abstract

TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.

Publication Date:: 2020-07-22

Other Number(s):: mp-567878

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-Br-Tl; AlTlBr4; crystal structure

OSTI Identifier:: 1274093

DOI:: https://doi.org/10.17188/1274093

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                    Materials Data on AlTlBr4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274093.

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                    Materials Data on AlTlBr4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274093

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                    2020.  
"Materials Data on AlTlBr4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274093.  https://www.osti.gov/servlets/purl/1274093. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1274093,

  title        = {Materials Data on AlTlBr4 by Materials Project},

  
  abstractNote = {TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.},

  doi          = {10.17188/1274093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274093

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