Materials Data on ScTaN by Materials Project

doi:10.17188/1681695

Title: Materials Data on ScTaN by Materials Project

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Abstract

ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1219257

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; ScTaN; N-Sc-Ta

OSTI Identifier:: 1681695

DOI:: https://doi.org/10.17188/1681695

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                    The Materials Project. Materials Data on ScTaN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681695.

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                    The Materials Project. Materials Data on ScTaN by Materials Project.  United States.  doi:https://doi.org/10.17188/1681695

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                    The Materials Project. 2020.  
"Materials Data on ScTaN by Materials Project".  United States.  doi:https://doi.org/10.17188/1681695.  https://www.osti.gov/servlets/purl/1681695. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1681695,

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

  author       = {The Materials Project},

  abstractNote = {ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1681695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681695

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