Materials Data on Tl4CrI6 by Materials Project

doi:10.17188/1199474

Title: Materials Data on Tl4CrI6 by Materials Project

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Abstract

CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 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 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-23391

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; Tl4CrI6; Cr-I-Tl

OSTI Identifier:: 1199474

DOI:: https://doi.org/10.17188/1199474

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                    The Materials Project. Materials Data on Tl4CrI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199474.

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                    The Materials Project. Materials Data on Tl4CrI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199474

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                    The Materials Project. 2020.  
"Materials Data on Tl4CrI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199474.  https://www.osti.gov/servlets/purl/1199474. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1199474,

  title        = {Materials Data on Tl4CrI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 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 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.},

  doi          = {10.17188/1199474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199474

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