Materials Data on Tl5Se3 by Materials Project

doi:10.17188/1274396

Title: Materials Data on Tl5Se3 by Materials Project

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Abstract

Tl5Se3 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (2.85 Å) and four longer (3.04 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (3.05 Å) and four longer (3.39 Å) Tl–Se bond lengths. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to five Tl1+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-568380

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; Tl5Se3; Se-Tl

OSTI Identifier:: 1274396

DOI:: https://doi.org/10.17188/1274396

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                    The Materials Project. Materials Data on Tl5Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274396.

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                    The Materials Project. Materials Data on Tl5Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274396

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                    The Materials Project. 2020.  
"Materials Data on Tl5Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274396.  https://www.osti.gov/servlets/purl/1274396. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274396,

  title        = {Materials Data on Tl5Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl5Se3 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (2.85 Å) and four longer (3.04 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (3.05 Å) and four longer (3.39 Å) Tl–Se bond lengths. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to five Tl1+ atoms.},

  doi          = {10.17188/1274396},

  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/10.17188/1274396

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