Materials Data on BaWN3 by Materials Project

doi:10.17188/1316915

Title: Materials Data on BaWN3 by Materials Project

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Abstract

BaWN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.15 Å. W6+ is bonded to four N+2.67- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent W6+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.35 Å. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one W6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-989622

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; BaWN3; Ba-N-W

OSTI Identifier:: 1316915

DOI:: https://doi.org/10.17188/1316915

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                    The Materials Project. Materials Data on BaWN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316915.

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                    The Materials Project. Materials Data on BaWN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316915

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                    The Materials Project. 2020.  
"Materials Data on BaWN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316915.  https://www.osti.gov/servlets/purl/1316915. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316915,

  title        = {Materials Data on BaWN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaWN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.15 Å. W6+ is bonded to four N+2.67- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent W6+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.35 Å. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one W6+ atom.},

  doi          = {10.17188/1316915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316915

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