Materials Data on Tl5Se2I by Materials Project

doi:10.17188/1199542

Title: Materials Data on Tl5Se2I by Materials Project

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Abstract

Tl5Se2I crystallizes in the tetragonal I4/mcm 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 three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-23488

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; Tl5Se2I; I-Se-Tl

OSTI Identifier:: 1199542

DOI:: https://doi.org/10.17188/1199542

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                    The Materials Project. Materials Data on Tl5Se2I by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199542.

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                    The Materials Project. Materials Data on Tl5Se2I by Materials Project.  United States.  doi:https://doi.org/10.17188/1199542

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                    The Materials Project. 2017.  
"Materials Data on Tl5Se2I by Materials Project".  United States.  doi:https://doi.org/10.17188/1199542.  https://www.osti.gov/servlets/purl/1199542. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1199542,

  title        = {Materials Data on Tl5Se2I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl5Se2I crystallizes in the tetragonal I4/mcm 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 three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ atoms.},

  doi          = {10.17188/1199542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199542

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