Materials Data on U2FeS5 by Materials Project

doi:10.17188/1196297

Title: Materials Data on U2FeS5 by Materials Project

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Abstract

U2FeS5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.63–3.11 Å. Fe3+ is bonded to six S2- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–S bond distances ranging from 2.41–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SU4 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-21037

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; U2FeS5; Fe-S-U

OSTI Identifier:: 1196297

DOI:: https://doi.org/10.17188/1196297

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                    The Materials Project. Materials Data on U2FeS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196297.

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                    The Materials Project. Materials Data on U2FeS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196297

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                    The Materials Project. 2020.  
"Materials Data on U2FeS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196297.  https://www.osti.gov/servlets/purl/1196297. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1196297,

  title        = {Materials Data on U2FeS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2FeS5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.63–3.11 Å. Fe3+ is bonded to six S2- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–S bond distances ranging from 2.41–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SU4 trigonal pyramids.},

  doi          = {10.17188/1196297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196297

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