Materials Data on Tl4PbI6 by Materials Project

doi:10.17188/1203586

Title: Materials Data on Tl4PbI6 by Materials Project

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Abstract

Tl4PbI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 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 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-29212

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; Tl4PbI6; I-Pb-Tl

OSTI Identifier:: 1203586

DOI:: https://doi.org/10.17188/1203586

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                    The Materials Project. Materials Data on Tl4PbI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203586.

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                    The Materials Project. Materials Data on Tl4PbI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203586

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                    The Materials Project. 2020.  
"Materials Data on Tl4PbI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203586.  https://www.osti.gov/servlets/purl/1203586. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1203586,

  title        = {Materials Data on Tl4PbI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl4PbI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 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 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.},

  doi          = {10.17188/1203586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203586

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