Materials Data on Tl3BiI6 by Materials Project

doi:10.17188/1276147

Title: Materials Data on Tl3BiI6 by Materials Project

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Abstract

Tl3BiI6 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 3.49–4.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-571219

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; Tl3BiI6; Bi-I-Tl

OSTI Identifier:: 1276147

DOI:: https://doi.org/10.17188/1276147

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                    The Materials Project. Materials Data on Tl3BiI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276147.

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                    The Materials Project. Materials Data on Tl3BiI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276147

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                    The Materials Project. 2020.  
"Materials Data on Tl3BiI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276147.  https://www.osti.gov/servlets/purl/1276147. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276147,

  title        = {Materials Data on Tl3BiI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl3BiI6 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 3.49–4.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.},

  doi          = {10.17188/1276147},

  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/10.17188/1276147

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