Materials Data on TaS2N by Materials Project

doi:10.17188/1719818

Title: Materials Data on TaS2N by Materials Project

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Abstract

TaNS2 is H-Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine equivalent NS6 cuboctahedra, edges with three equivalent NS6 cuboctahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NS6 cuboctahedra. All Ta–S bond lengths are 2.49 Å. N1- is bonded to six equivalent S2- atoms to form distorted NS6 cuboctahedra that share corners with nine equivalent TaS6 pentagonal pyramids, edges with six equivalent NS6 cuboctahedra, edges with three equivalent TaS6 pentagonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are three shorter (3.44 Å) and three longer (3.45 Å) N–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent N1- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1208549

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; TaS2N; N-S-Ta

OSTI Identifier:: 1719818

DOI:: https://doi.org/10.17188/1719818

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                    The Materials Project. Materials Data on TaS2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719818.

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                    The Materials Project. Materials Data on TaS2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1719818

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                    The Materials Project. 2020.  
"Materials Data on TaS2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1719818.  https://www.osti.gov/servlets/purl/1719818. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1719818,

  title        = {Materials Data on TaS2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaNS2 is H-Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine equivalent NS6 cuboctahedra, edges with three equivalent NS6 cuboctahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NS6 cuboctahedra. All Ta–S bond lengths are 2.49 Å. N1- is bonded to six equivalent S2- atoms to form distorted NS6 cuboctahedra that share corners with nine equivalent TaS6 pentagonal pyramids, edges with six equivalent NS6 cuboctahedra, edges with three equivalent TaS6 pentagonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are three shorter (3.44 Å) and three longer (3.45 Å) N–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent N1- atoms.},

  doi          = {10.17188/1719818},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1719818

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