Materials Data on Mo2CN by Materials Project

doi:10.17188/1740256

Title: Materials Data on Mo2CN by Materials Project

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Abstract

Mo2N(C) is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing MoC4N2 pentagonal pyramids. All Mo–C bond lengths are 2.20 Å. Both Mo–N bond lengths are 2.20 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form distorted MoC2N4 pentagonal pyramids that share corners with twelve MoC4N2 pentagonal pyramids, edges with six MoC4N2 pentagonal pyramids, and faces with two equivalent MoC2N4 pentagonal pyramids. Both Mo–C bond lengths are 2.19 Å. All Mo–N bond lengths are 2.20 Å. C4- is bonded to six Mo+3.50+ atoms to form distorted CMo6 pentagonal pyramids that share corners with four equivalent CMo6 pentagonal pyramids, corners with eight equivalent NMo6 pentagonal pyramids, edges with two equivalent CMo6 pentagonal pyramids, edges with four equivalent NMo6 pentagonal pyramids, and faces with two equivalent CMo6 pentagonal pyramids. N3- is bonded to six Mo+3.50+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent NMo6 pentagonal pyramids, cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1221519

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; Mo2CN; C-Mo-N

OSTI Identifier:: 1740256

DOI:: https://doi.org/10.17188/1740256

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                    The Materials Project. Materials Data on Mo2CN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740256.

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                    The Materials Project. Materials Data on Mo2CN by Materials Project.  United States.  doi:https://doi.org/10.17188/1740256

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                    The Materials Project. 2020.  
"Materials Data on Mo2CN by Materials Project".  United States.  doi:https://doi.org/10.17188/1740256.  https://www.osti.gov/servlets/purl/1740256. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740256,

  title        = {Materials Data on Mo2CN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2N(C) is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing MoC4N2 pentagonal pyramids. All Mo–C bond lengths are 2.20 Å. Both Mo–N bond lengths are 2.20 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form distorted MoC2N4 pentagonal pyramids that share corners with twelve MoC4N2 pentagonal pyramids, edges with six MoC4N2 pentagonal pyramids, and faces with two equivalent MoC2N4 pentagonal pyramids. Both Mo–C bond lengths are 2.19 Å. All Mo–N bond lengths are 2.20 Å. C4- is bonded to six Mo+3.50+ atoms to form distorted CMo6 pentagonal pyramids that share corners with four equivalent CMo6 pentagonal pyramids, corners with eight equivalent NMo6 pentagonal pyramids, edges with two equivalent CMo6 pentagonal pyramids, edges with four equivalent NMo6 pentagonal pyramids, and faces with two equivalent CMo6 pentagonal pyramids. N3- is bonded to six Mo+3.50+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent NMo6 pentagonal pyramids, corners with eight equivalent CMo6 pentagonal pyramids, edges with two equivalent NMo6 pentagonal pyramids, edges with four equivalent CMo6 pentagonal pyramids, and faces with two equivalent NMo6 pentagonal pyramids.},

  doi          = {10.17188/1740256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740256

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