Materials Data on ThTaN3 by Materials Project

doi:10.17188/1711542

Title: Materials Data on ThTaN3 by Materials Project

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Abstract

ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1187536

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; ThTaN3; N-Ta-Th

OSTI Identifier:: 1711542

DOI:: https://doi.org/10.17188/1711542

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                    The Materials Project. Materials Data on ThTaN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711542.

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                    The Materials Project. Materials Data on ThTaN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711542

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                    The Materials Project. 2020.  
"Materials Data on ThTaN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711542.  https://www.osti.gov/servlets/purl/1711542. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711542,

  title        = {Materials Data on ThTaN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1711542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711542

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