Materials Data on TlFeS2 by Materials Project

doi:10.17188/1207530

Title: Materials Data on TlFeS2 by Materials Project

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Abstract

TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3849

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; TlFeS2; Fe-S-Tl

OSTI Identifier:: 1207530

DOI:: https://doi.org/10.17188/1207530

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                    The Materials Project. Materials Data on TlFeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207530.

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                    The Materials Project. Materials Data on TlFeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207530

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                    The Materials Project. 2020.  
"Materials Data on TlFeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207530.  https://www.osti.gov/servlets/purl/1207530. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207530,

  title        = {Materials Data on TlFeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.},

  doi          = {10.17188/1207530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207530

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