Materials Data on Ta2CN by Materials Project

doi:10.17188/1747033

Title: Materials Data on Ta2CN by Materials Project

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Abstract

Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–C bond lengths are 2.23 Å. All Ta–N bond lengths are 2.23 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form TaC4N2 octahedra that share corners with six equivalent TaC4N2 octahedra and edges with twelve TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. Both Ta–N bond lengths are 2.23 Å. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with six equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1217764

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; Ta2CN; C-N-Ta

OSTI Identifier:: 1747033

DOI:: https://doi.org/10.17188/1747033

Citation Formats


                    The Materials Project. Materials Data on Ta2CN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747033.

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                    The Materials Project. Materials Data on Ta2CN by Materials Project.  United States.  doi:https://doi.org/10.17188/1747033

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                    The Materials Project. 2020.  
"Materials Data on Ta2CN by Materials Project".  United States.  doi:https://doi.org/10.17188/1747033.  https://www.osti.gov/servlets/purl/1747033. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747033,

  title        = {Materials Data on Ta2CN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–C bond lengths are 2.23 Å. All Ta–N bond lengths are 2.23 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form TaC4N2 octahedra that share corners with six equivalent TaC4N2 octahedra and edges with twelve TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. Both Ta–N bond lengths are 2.23 Å. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with six equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1747033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747033

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