Materials Data on Na3WN3 by Materials Project

doi:10.17188/1192200

Title: Materials Data on Na3WN3 by Materials Project

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Abstract

Na3WN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.71 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-16839

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; Na3WN3; N-Na-W

OSTI Identifier:: 1192200

DOI:: https://doi.org/10.17188/1192200

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                    The Materials Project. Materials Data on Na3WN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192200.

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                    The Materials Project. Materials Data on Na3WN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192200

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                    The Materials Project. 2020.  
"Materials Data on Na3WN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192200.  https://www.osti.gov/servlets/purl/1192200. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192200,

  title        = {Materials Data on Na3WN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3WN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.71 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°.},

  doi          = {10.17188/1192200},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192200

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