Materials Data on Nb6TlSe8 by Materials Project

doi:10.17188/1655381

Title: Materials Data on Nb6TlSe8 by Materials Project

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Abstract

Nb6TlSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.85 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.34 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Tl1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1220435

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; Nb6TlSe8; Nb-Se-Tl

OSTI Identifier:: 1655381

DOI:: https://doi.org/10.17188/1655381

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                    The Materials Project. Materials Data on Nb6TlSe8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655381.

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                    The Materials Project. Materials Data on Nb6TlSe8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655381

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                    The Materials Project. 2020.  
"Materials Data on Nb6TlSe8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655381.  https://www.osti.gov/servlets/purl/1655381. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1655381,

  title        = {Materials Data on Nb6TlSe8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb6TlSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.85 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.34 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Tl1+ atom.},

  doi          = {10.17188/1655381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1655381

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