Materials Data on Co3S4 by Materials Project

doi:10.17188/1182422

Title: Materials Data on Co3S4 by Materials Project

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Abstract

Co3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-943

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; Co3S4; Co-S

OSTI Identifier:: 1182422

DOI:: https://doi.org/10.17188/1182422

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                    The Materials Project. Materials Data on Co3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1182422.

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                    The Materials Project. Materials Data on Co3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1182422

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                    The Materials Project. 2020.  
"Materials Data on Co3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1182422.  https://www.osti.gov/servlets/purl/1182422. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1182422,

  title        = {Materials Data on Co3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.67+ atoms.},

  doi          = {10.17188/1182422},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1182422

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