Materials Data on FeWN2 by Materials Project

doi:10.17188/1203145

Title: Materials Data on FeWN2 by Materials Project

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Abstract

FeWN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form distorted WN6 pentagonal pyramids that share corners with twelve equivalent FeN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and faces with two equivalent FeN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All W–N bond lengths are 2.12 Å. Fe3+ is bonded to six equivalent N3- atoms to form FeN6 octahedra that share corners with twelve equivalent WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. All Fe–N bond lengths are 2.21 Å. N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29076

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; FeWN2; Fe-N-W

OSTI Identifier:: 1203145

DOI:: https://doi.org/10.17188/1203145

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                    The Materials Project. Materials Data on FeWN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203145.

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                    The Materials Project. Materials Data on FeWN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203145

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                    The Materials Project. 2020.  
"Materials Data on FeWN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203145.  https://www.osti.gov/servlets/purl/1203145. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203145,

  title        = {Materials Data on FeWN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeWN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form distorted WN6 pentagonal pyramids that share corners with twelve equivalent FeN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and faces with two equivalent FeN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All W–N bond lengths are 2.12 Å. Fe3+ is bonded to six equivalent N3- atoms to form FeN6 octahedra that share corners with twelve equivalent WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. All Fe–N bond lengths are 2.21 Å. N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.},

  doi          = {10.17188/1203145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203145

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