Materials Data on Tl9BiTe6 by Materials Project

doi:10.17188/1206774

Title: Materials Data on Tl9BiTe6 by Materials Project

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Abstract

Tl9BiTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.49 Å) and two longer (3.52 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.22 Å) and four longer (3.23 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-34361

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; Tl9BiTe6; Bi-Te-Tl

OSTI Identifier:: 1206774

DOI:: https://doi.org/10.17188/1206774

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                    The Materials Project. Materials Data on Tl9BiTe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206774.

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                    The Materials Project. Materials Data on Tl9BiTe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206774

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                    The Materials Project. 2020.  
"Materials Data on Tl9BiTe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206774.  https://www.osti.gov/servlets/purl/1206774. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1206774,

  title        = {Materials Data on Tl9BiTe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl9BiTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.49 Å) and two longer (3.52 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.22 Å) and four longer (3.23 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.},

  doi          = {10.17188/1206774},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206774

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