Materials Data on ThCuN2 by Materials Project

doi:10.17188/1664049

Title: Materials Data on ThCuN2 by Materials Project

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Abstract

ThCuN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Th–N bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Th4+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing NTh4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1147759

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; ThCuN2; Cu-N-Th

OSTI Identifier:: 1664049

DOI:: https://doi.org/10.17188/1664049

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                    The Materials Project. Materials Data on ThCuN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664049.

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                    The Materials Project. Materials Data on ThCuN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664049

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                    The Materials Project. 2020.  
"Materials Data on ThCuN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664049.  https://www.osti.gov/servlets/purl/1664049. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1664049,

  title        = {Materials Data on ThCuN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThCuN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Th–N bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Th4+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing NTh4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},

  doi          = {10.17188/1664049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664049

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