Materials Data on Tl3Bi2I9 by Materials Project

doi:10.17188/1274982

Title: Materials Data on Tl3Bi2I9 by Materials Project

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Abstract

Tl3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.57–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shapedmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-569203

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; Tl3Bi2I9; Bi-I-Tl

OSTI Identifier:: 1274982

DOI:: https://doi.org/10.17188/1274982

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                    The Materials Project. Materials Data on Tl3Bi2I9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274982.

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                    The Materials Project. Materials Data on Tl3Bi2I9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274982

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                    The Materials Project. 2020.  
"Materials Data on Tl3Bi2I9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274982.  https://www.osti.gov/servlets/purl/1274982. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1274982,

  title        = {Materials Data on Tl3Bi2I9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.57–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.},

  doi          = {10.17188/1274982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274982

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