Materials Data on ThTaN3 by Materials Project

doi:10.17188/1187319

Title: Materials Data on ThTaN3 by Materials Project

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Abstract

ThTaN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent N3- atoms to form ThN12 cuboctahedra that share corners with twelve equivalent ThN12 cuboctahedra, faces with six equivalent ThN12 cuboctahedra, and faces with eight equivalent TaN6 octahedra. All Th–N bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra and faces with eight equivalent ThN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-10732

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:: 1187319

DOI:: https://doi.org/10.17188/1187319

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                    The Materials Project. Materials Data on ThTaN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187319.

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                    The Materials Project. Materials Data on ThTaN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187319

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                    The Materials Project. 2020.  
"Materials Data on ThTaN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187319.  https://www.osti.gov/servlets/purl/1187319. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187319,

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

  author       = {The Materials Project},

  abstractNote = {ThTaN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent N3- atoms to form ThN12 cuboctahedra that share corners with twelve equivalent ThN12 cuboctahedra, faces with six equivalent ThN12 cuboctahedra, and faces with eight equivalent TaN6 octahedra. All Th–N bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra and faces with eight equivalent ThN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1187319},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187319

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