Materials Data on Fe3S4 by Materials Project

doi:10.17188/1196965

Title: Materials Data on Fe3S4 by Materials Project

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Abstract

Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-21515

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; Fe3S4; Fe-S

OSTI Identifier:: 1196965

DOI:: https://doi.org/10.17188/1196965

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                    The Materials Project. Materials Data on Fe3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196965.

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                    The Materials Project. Materials Data on Fe3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196965

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                    The Materials Project. 2020.  
"Materials Data on Fe3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196965.  https://www.osti.gov/servlets/purl/1196965. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1196965,

  title        = {Materials Data on Fe3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.},

  doi          = {10.17188/1196965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196965

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