Materials Data on Tl(Mo3Se4)2 by Materials Project

doi:10.17188/1698987

Title: Materials Data on Tl(Mo3Se4)2 by Materials Project

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Abstract

Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.81 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (3.05 Å) and six longer (3.35 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1103923

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; Mo-Se-Tl; Tl(Mo3Se4)2; crystal structure

OSTI Identifier:: 1698987

DOI:: https://doi.org/10.17188/1698987

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                    Materials Data on Tl(Mo3Se4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698987.

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                    Materials Data on Tl(Mo3Se4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698987

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                    2020.  
"Materials Data on Tl(Mo3Se4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698987.  https://www.osti.gov/servlets/purl/1698987. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1698987,

  title        = {Materials Data on Tl(Mo3Se4)2 by Materials Project},

  
  abstractNote = {Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.81 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (3.05 Å) and six longer (3.35 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.},

  doi          = {10.17188/1698987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1698987

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