Materials Data on NiW3N by Materials Project

doi:10.17188/1716991

Title: Materials Data on NiW3N by Materials Project

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Abstract

W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.49–2.65 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.44–3.03 Å. Both W–N bond lengths are 2.08 Å. Ni is bonded in a 9-coordinate geometry to nine W atoms. N is bonded to six W atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210158

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; NiW3N; N-Ni-W

OSTI Identifier:: 1716991

DOI:: https://doi.org/10.17188/1716991

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                    The Materials Project. Materials Data on NiW3N by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716991.

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                    The Materials Project. Materials Data on NiW3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1716991

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                    The Materials Project. 2019.  
"Materials Data on NiW3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1716991.  https://www.osti.gov/servlets/purl/1716991. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1716991,

  title        = {Materials Data on NiW3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.49–2.65 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.44–3.03 Å. Both W–N bond lengths are 2.08 Å. Ni is bonded in a 9-coordinate geometry to nine W atoms. N is bonded to six W atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°.},

  doi          = {10.17188/1716991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1716991

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