Materials Data on Cu2S by Materials Project

doi:10.17188/1267647

Title: Materials Data on Cu2S by Materials Project

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Abstract

Cu2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing CuS5 trigonal bipyramids. There are three shorter (2.45 Å) and two longer (2.68 Å) Cu–S bond lengths. S2- is bonded to eight Cu1+ atoms to form a mixture of corner and edge-sharing SCu8 hexagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-553942

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; Cu2S; Cu-S

OSTI Identifier:: 1267647

DOI:: https://doi.org/10.17188/1267647

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                    The Materials Project. Materials Data on Cu2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267647.

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                    The Materials Project. Materials Data on Cu2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1267647

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                    The Materials Project. 2020.  
"Materials Data on Cu2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1267647.  https://www.osti.gov/servlets/purl/1267647. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1267647,

  title        = {Materials Data on Cu2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing CuS5 trigonal bipyramids. There are three shorter (2.45 Å) and two longer (2.68 Å) Cu–S bond lengths. S2- is bonded to eight Cu1+ atoms to form a mixture of corner and edge-sharing SCu8 hexagonal bipyramids.},

  doi          = {10.17188/1267647},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267647

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