Materials Data on Tl4SiS4 by Materials Project

doi:10.17188/1308125

Title: Materials Data on Tl4SiS4 by Materials Project

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Abstract

Tl4SiS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.65 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.83 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Si4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-8479

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; Tl4SiS4; S-Si-Tl

OSTI Identifier:: 1308125

DOI:: https://doi.org/10.17188/1308125

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                    The Materials Project. Materials Data on Tl4SiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308125.

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                    The Materials Project. Materials Data on Tl4SiS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308125

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                    The Materials Project. 2020.  
"Materials Data on Tl4SiS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308125.  https://www.osti.gov/servlets/purl/1308125. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1308125,

  title        = {Materials Data on Tl4SiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl4SiS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.65 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.83 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom.},

  doi          = {10.17188/1308125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308125

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