Materials Data on V2CN by Materials Project

doi:10.17188/1283046

Title: Materials Data on V2CN by Materials Project

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Abstract

V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are twomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-676416

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; V2CN; C-N-V

OSTI Identifier:: 1283046

DOI:: https://doi.org/10.17188/1283046

Citation Formats


                    The Materials Project. Materials Data on V2CN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283046.

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                    The Materials Project. Materials Data on V2CN by Materials Project.  United States.  doi:https://doi.org/10.17188/1283046

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                    The Materials Project. 2020.  
"Materials Data on V2CN by Materials Project".  United States.  doi:https://doi.org/10.17188/1283046.  https://www.osti.gov/servlets/purl/1283046. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1283046,

  title        = {Materials Data on V2CN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. C4- is bonded to six V+3.50+ atoms to form CV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent CV6 octahedra, edges with four equivalent CV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six V+3.50+ atoms to form NV6 octahedra that share corners with two equivalent CV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},

  doi          = {10.17188/1283046},

  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/10.17188/1283046

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