Materials Data on Fe(CuS)2 by Materials Project

doi:10.17188/1281911

Title: Materials Data on Fe(CuS)2 by Materials Project

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Abstract

Fe(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to four equivalent Fe2+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-672708

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; Fe(CuS)2; Cu-Fe-S

OSTI Identifier:: 1281911

DOI:: https://doi.org/10.17188/1281911

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                    The Materials Project. Materials Data on Fe(CuS)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281911.

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                    The Materials Project. Materials Data on Fe(CuS)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281911

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                    The Materials Project. 2020.  
"Materials Data on Fe(CuS)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281911.  https://www.osti.gov/servlets/purl/1281911. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281911,

  title        = {Materials Data on Fe(CuS)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms.},

  doi          = {10.17188/1281911},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281911

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