Materials Data on Cr3N2 by Materials Project

doi:10.17188/1677033

Title: Materials Data on Cr3N2 by Materials Project

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Abstract

Cr3N2 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–1.99 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.95–2.01 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1097796

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; Cr3N2; Cr-N

OSTI Identifier:: 1677033

DOI:: https://doi.org/10.17188/1677033

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677033.

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677033

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                    The Materials Project. 2020.  
"Materials Data on Cr3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677033.  https://www.osti.gov/servlets/purl/1677033. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1677033,

  title        = {Materials Data on Cr3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3N2 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–1.99 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.95–2.01 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°.},

  doi          = {10.17188/1677033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677033

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