Materials Data on Th3N4 by Materials Project

doi:10.17188/1208328

Title: Materials Data on Th3N4 by Materials Project

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Abstract

Th3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form edge-sharing ThN6 octahedra. All Th–N bond lengths are 2.54 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.32–2.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Th4+ atoms to form distorted NTh6 octahedra that share corners with three equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with nine equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

Authors:: The Materials Project

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

Other Number(s):: mp-467

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; Th3N4; N-Th

OSTI Identifier:: 1208328

DOI:: https://doi.org/10.17188/1208328

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                    The Materials Project. Materials Data on Th3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208328.

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                    The Materials Project. Materials Data on Th3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208328

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                    The Materials Project. 2020.  
"Materials Data on Th3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208328.  https://www.osti.gov/servlets/purl/1208328. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208328,

  title        = {Materials Data on Th3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form edge-sharing ThN6 octahedra. All Th–N bond lengths are 2.54 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.32–2.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Th4+ atoms to form distorted NTh6 octahedra that share corners with three equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with nine equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.},

  doi          = {10.17188/1208328},

  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/10.17188/1208328

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