Materials Data on FeS2 by Materials Project

doi:10.17188/1277806

Title: Materials Data on FeS2 by Materials Project

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Abstract

FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-615366

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; FeS2; Fe-S

OSTI Identifier:: 1277806

DOI:: https://doi.org/10.17188/1277806

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                    The Materials Project. Materials Data on FeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277806.

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                    The Materials Project. Materials Data on FeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277806

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                    The Materials Project. 2020.  
"Materials Data on FeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277806.  https://www.osti.gov/servlets/purl/1277806. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1277806,

  title        = {Materials Data on FeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.},

  doi          = {10.17188/1277806},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277806

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