Materials Data on ScTaN2 by Materials Project

doi:10.17188/1698922

Title: Materials Data on ScTaN2 by Materials Project

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Abstract

ScTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Sc–N bond lengths are 2.22 Å. Ta3+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent ScN6 octahedra, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.22 Å. N3- is bonded to three equivalent Sc3+ and three equivalent Ta3+ atoms to form a mixture of face, edge, and corner-sharing NSc3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

Authors:: The Materials Project

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

Other Number(s):: mp-1208952

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; ScTaN2; N-Sc-Ta

OSTI Identifier:: 1698922

DOI:: https://doi.org/10.17188/1698922

Citation Formats


                    The Materials Project. Materials Data on ScTaN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698922.

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                    The Materials Project. Materials Data on ScTaN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698922

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                    The Materials Project. 2020.  
"Materials Data on ScTaN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698922.  https://www.osti.gov/servlets/purl/1698922. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1698922,

  title        = {Materials Data on ScTaN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Sc–N bond lengths are 2.22 Å. Ta3+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent ScN6 octahedra, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.22 Å. N3- is bonded to three equivalent Sc3+ and three equivalent Ta3+ atoms to form a mixture of face, edge, and corner-sharing NSc3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.},

  doi          = {10.17188/1698922},

  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/10.17188/1698922

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