Materials Data on Cu3SbSe4 by Materials Project

doi:10.17188/1316350

Title: Materials Data on Cu3SbSe4 by Materials Project

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Abstract

Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sb5+ is bonded to four equivalent Se2- atoms to form SbSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. All Sb–Se bond lengths are 2.64 Å. Se2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-9814

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; Cu3SbSe4; Cu-Sb-Se

OSTI Identifier:: 1316350

DOI:: https://doi.org/10.17188/1316350

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                    The Materials Project. Materials Data on Cu3SbSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316350.

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                    The Materials Project. Materials Data on Cu3SbSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316350

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                    The Materials Project. 2020.  
"Materials Data on Cu3SbSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316350.  https://www.osti.gov/servlets/purl/1316350. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316350,

  title        = {Materials Data on Cu3SbSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sb5+ is bonded to four equivalent Se2- atoms to form SbSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. All Sb–Se bond lengths are 2.64 Å. Se2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.},

  doi          = {10.17188/1316350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316350

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