Materials Data on KFe2S3 by Materials Project

doi:10.17188/1197304

Title: Materials Data on KFe2S3 by Materials Project

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Abstract

KFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.71 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-22035

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; KFe2S3; Fe-K-S

OSTI Identifier:: 1197304

DOI:: https://doi.org/10.17188/1197304

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                    The Materials Project. Materials Data on KFe2S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197304.

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                    The Materials Project. Materials Data on KFe2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197304

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                    The Materials Project. 2020.  
"Materials Data on KFe2S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197304.  https://www.osti.gov/servlets/purl/1197304. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1197304,

  title        = {Materials Data on KFe2S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.71 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1197304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197304

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