Materials Data on TaTiCN by Materials Project

doi:10.17188/1688841

Title: Materials Data on TaTiCN by Materials Project

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Abstract

TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.23 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form CTa3Ti3 octahedra that share corners with six equivalent NTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form NTa3Ti3 octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1217920

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; TaTiCN; C-N-Ta-Ti

OSTI Identifier:: 1688841

DOI:: https://doi.org/10.17188/1688841

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                    The Materials Project. Materials Data on TaTiCN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688841.

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                    The Materials Project. Materials Data on TaTiCN by Materials Project.  United States.  doi:https://doi.org/10.17188/1688841

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                    The Materials Project. 2020.  
"Materials Data on TaTiCN by Materials Project".  United States.  doi:https://doi.org/10.17188/1688841.  https://www.osti.gov/servlets/purl/1688841. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1688841,

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

  author       = {The Materials Project},

  abstractNote = {TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.23 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form CTa3Ti3 octahedra that share corners with six equivalent NTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form NTa3Ti3 octahedra that share corners with six equivalent CTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.},

  doi          = {10.17188/1688841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688841

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