Materials Data on Hf3N4 by Materials Project

doi:10.17188/1290285

Title: Materials Data on Hf3N4 by Materials Project

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Abstract

Hf3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN6 octahedra. All Hf–N bond lengths are 2.20 Å. In the second Hf4+ site, Hf4+ is bonded to four equivalent N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Hf–N bond lengths are 2.09 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-755988

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; Hf3N4; Hf-N

OSTI Identifier:: 1290285

DOI:: https://doi.org/10.17188/1290285

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                    The Materials Project. Materials Data on Hf3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290285.

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                    The Materials Project. Materials Data on Hf3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290285

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                    The Materials Project. 2020.  
"Materials Data on Hf3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290285.  https://www.osti.gov/servlets/purl/1290285. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1290285,

  title        = {Materials Data on Hf3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN6 octahedra. All Hf–N bond lengths are 2.20 Å. In the second Hf4+ site, Hf4+ is bonded to four equivalent N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Hf–N bond lengths are 2.09 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms.},

  doi          = {10.17188/1290285},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290285

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