Materials Data on CuPN2 by Materials Project

doi:10.17188/1744385

Title: Materials Data on CuPN2 by Materials Project

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Abstract

CuPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent N3- atoms to form distorted CuN4 tetrahedra that share corners with four equivalent CuN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Cu–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent CuN4 tetrahedra. All P–N bond lengths are 1.66 Å. N3- is bonded to two equivalent Cu1+ and two equivalent P5+ atoms to form distorted corner-sharing NCu2P2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1078469

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; CuPN2; Cu-N-P

OSTI Identifier:: 1744385

DOI:: https://doi.org/10.17188/1744385

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                    The Materials Project. Materials Data on CuPN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744385.

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                    The Materials Project. Materials Data on CuPN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744385

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                    The Materials Project. 2020.  
"Materials Data on CuPN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744385.  https://www.osti.gov/servlets/purl/1744385. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744385,

  title        = {Materials Data on CuPN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent N3- atoms to form distorted CuN4 tetrahedra that share corners with four equivalent CuN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Cu–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent CuN4 tetrahedra. All P–N bond lengths are 1.66 Å. N3- is bonded to two equivalent Cu1+ and two equivalent P5+ atoms to form distorted corner-sharing NCu2P2 tetrahedra.},

  doi          = {10.17188/1744385},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744385

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