Materials Data on CoRuS4 by Materials Project

doi:10.17188/1740917

Title: Materials Data on CoRuS4 by Materials Project

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Abstract

RuCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Ru–S bond lengths are 2.36 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with four equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Co–S bond distances ranging from 2.30–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ru6+, one Co2+, and one S2- atom. The S–S bond length is 2.19 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Co2+, and one S2- atom to form distorted SCo2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with seven equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles rangemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1226040

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; CoRuS4; Co-Ru-S

OSTI Identifier:: 1740917

DOI:: https://doi.org/10.17188/1740917

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                    The Materials Project. Materials Data on CoRuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740917.

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                    The Materials Project. Materials Data on CoRuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740917

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                    The Materials Project. 2020.  
"Materials Data on CoRuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740917.  https://www.osti.gov/servlets/purl/1740917. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740917,

  title        = {Materials Data on CoRuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Ru–S bond lengths are 2.36 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with four equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Co–S bond distances ranging from 2.30–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ru6+, one Co2+, and one S2- atom. The S–S bond length is 2.19 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Co2+, and one S2- atom to form distorted SCo2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with seven equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.},

  doi          = {10.17188/1740917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740917

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