Materials Data on WN2 by Materials Project

doi:10.17188/1709927

Title: Materials Data on WN2 by Materials Project

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Abstract

WN2 is high (beta) Cristobalite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1101173

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; WN2; N-W

OSTI Identifier:: 1709927

DOI:: https://doi.org/10.17188/1709927

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                    The Materials Project. Materials Data on WN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709927.

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                    The Materials Project. Materials Data on WN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709927

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                    The Materials Project. 2020.  
"Materials Data on WN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709927.  https://www.osti.gov/servlets/purl/1709927. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1709927,

  title        = {Materials Data on WN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WN2 is high (beta) Cristobalite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.},

  doi          = {10.17188/1709927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1709927

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Materials Data on WN2 by Materials Project

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WN2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
Materials Data on WN2 by Materials Project

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WN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.87 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
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Materials Data on WN2 by Materials Project

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WN2 is Brookite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of W–N bond distances ranging from 1.84–2.36 Å. In the second W6+ site, W6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spreadmore »« less
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