Materials Data on Tl2SeS by Materials Project

doi:10.17188/1684209

Title: Materials Data on Tl2SeS by Materials Project

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Abstract

Tl2SSe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. All Tl–Se bond lengths are 3.47 Å. All Tl–S bond lengths are 3.50 Å. In the second Tl2+ site, Tl2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form edge-sharing TlSe2S2 tetrahedra. Both Tl–Se bond lengths are 2.72 Å. Both Tl–S bond lengths are 2.60 Å. Se2- is bonded in a 2-coordinate geometry to six Tl2+ atoms. S2- is bonded in a distorted L-shaped geometry to six Tl2+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1216595

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; Tl2SeS; S-Se-Tl

OSTI Identifier:: 1684209

DOI:: https://doi.org/10.17188/1684209

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                    The Materials Project. Materials Data on Tl2SeS by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684209.

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                    The Materials Project. Materials Data on Tl2SeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1684209

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                    The Materials Project. 2019.  
"Materials Data on Tl2SeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1684209.  https://www.osti.gov/servlets/purl/1684209. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1684209,

  title        = {Materials Data on Tl2SeS by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl2SSe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. All Tl–Se bond lengths are 3.47 Å. All Tl–S bond lengths are 3.50 Å. In the second Tl2+ site, Tl2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form edge-sharing TlSe2S2 tetrahedra. Both Tl–Se bond lengths are 2.72 Å. Both Tl–S bond lengths are 2.60 Å. Se2- is bonded in a 2-coordinate geometry to six Tl2+ atoms. S2- is bonded in a distorted L-shaped geometry to six Tl2+ atoms.},

  doi          = {10.17188/1684209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684209

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