Materials Data on Tl2Fe3S4 by Materials Project

doi:10.17188/1192532

Title: Materials Data on Tl2Fe3S4 by Materials Project

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Abstract

Fe3Tl2S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.22 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.43 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-17488

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; Tl2Fe3S4; Fe-S-Tl

OSTI Identifier:: 1192532

DOI:: https://doi.org/10.17188/1192532

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                    The Materials Project. Materials Data on Tl2Fe3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192532.

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                    The Materials Project. Materials Data on Tl2Fe3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192532

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                    The Materials Project. 2020.  
"Materials Data on Tl2Fe3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192532.  https://www.osti.gov/servlets/purl/1192532. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192532,

  title        = {Materials Data on Tl2Fe3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3Tl2S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.22 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.43 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1192532},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192532

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