Materials Data on Zn2FeS3 by Materials Project

doi:10.17188/1672552

Title: Materials Data on Zn2FeS3 by Materials Project

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Abstract

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten equivalent ZnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra and corners with seven equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1215530

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; Zn2FeS3; Fe-S-Zn

OSTI Identifier:: 1672552

DOI:: https://doi.org/10.17188/1672552

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                    The Materials Project. Materials Data on Zn2FeS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672552.

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                    The Materials Project. Materials Data on Zn2FeS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672552

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                    The Materials Project. 2020.  
"Materials Data on Zn2FeS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672552.  https://www.osti.gov/servlets/purl/1672552. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1672552,

  title        = {Materials Data on Zn2FeS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten equivalent ZnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra and corners with seven equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.},

  doi          = {10.17188/1672552},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672552

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