Materials Data on CuS by Materials Project

doi:10.17188/1208589

Title: Materials Data on CuS by Materials Project

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Abstract

CuS is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-504

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; CuS; Cu-S

OSTI Identifier:: 1208589

DOI:: https://doi.org/10.17188/1208589

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                    The Materials Project. Materials Data on CuS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208589.

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                    The Materials Project. Materials Data on CuS by Materials Project.  United States.  doi:https://doi.org/10.17188/1208589

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                    The Materials Project. 2020.  
"Materials Data on CuS by Materials Project".  United States.  doi:https://doi.org/10.17188/1208589.  https://www.osti.gov/servlets/purl/1208589. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1208589,

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

  author       = {The Materials Project},

  abstractNote = {CuS is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å.},

  doi          = {10.17188/1208589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1208589

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