Materials Data on K3FeS3 by Materials Project

doi:10.17188/1743753

Title: Materials Data on K3FeS3 by Materials Project

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Abstract

K3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.75 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1193931

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; K3FeS3; Fe-K-S

OSTI Identifier:: 1743753

DOI:: https://doi.org/10.17188/1743753

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                    The Materials Project. Materials Data on K3FeS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743753.

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                    The Materials Project. Materials Data on K3FeS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743753

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                    The Materials Project. 2020.  
"Materials Data on K3FeS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743753.  https://www.osti.gov/servlets/purl/1743753. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1743753,

  title        = {Materials Data on K3FeS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.75 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.},

  doi          = {10.17188/1743753},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1743753

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