Materials Data on FeCo3S8 by Materials Project

doi:10.17188/1753348

Title: Materials Data on FeCo3S8 by Materials Project

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Abstract

FeCo3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.27 Å. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.30 Å) and four longer (2.31 Å) Co–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Co2+, and one S1- atom. The S–S bond length is 2.17 Å. In the second S1- site, S1- is bonded to three equivalent Co2+ and one S1- atom to form distorted SCo3S tetrahedra that share corners with three equivalent CoS6 octahedra and corners with three equivalent SCo3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. The S–S bond length is 2.11 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224978

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; FeCo3S8; Co-Fe-S

OSTI Identifier:: 1753348

DOI:: https://doi.org/10.17188/1753348

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                    The Materials Project. Materials Data on FeCo3S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753348.

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                    The Materials Project. Materials Data on FeCo3S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753348

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                    The Materials Project. 2020.  
"Materials Data on FeCo3S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753348.  https://www.osti.gov/servlets/purl/1753348. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753348,

  title        = {Materials Data on FeCo3S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeCo3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.27 Å. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.30 Å) and four longer (2.31 Å) Co–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Co2+, and one S1- atom. The S–S bond length is 2.17 Å. In the second S1- site, S1- is bonded to three equivalent Co2+ and one S1- atom to form distorted SCo3S tetrahedra that share corners with three equivalent CoS6 octahedra and corners with three equivalent SCo3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. The S–S bond length is 2.11 Å.},

  doi          = {10.17188/1753348},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753348

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