Materials Data on NaN3 by Materials Project

doi:10.17188/1743540

Title: Materials Data on NaN3 by Materials Project

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Abstract

NaN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are three shorter (2.52 Å) and three longer (2.58 Å) Na–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N tetrahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1066400

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; NaN3; N-Na

OSTI Identifier:: 1743540

DOI:: https://doi.org/10.17188/1743540

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                    The Materials Project. Materials Data on NaN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743540.

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                    The Materials Project. Materials Data on NaN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743540

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                    The Materials Project. 2020.  
"Materials Data on NaN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743540.  https://www.osti.gov/servlets/purl/1743540. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1743540,

  title        = {Materials Data on NaN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are three shorter (2.52 Å) and three longer (2.58 Å) Na–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N tetrahedra.},

  doi          = {10.17188/1743540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1743540

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Materials Data on NaN3 by Materials Project

Dataset The Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to ten N+0.33- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.02 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Na1+ atoms.
Materials Data on NaN3 by Materials Project

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NaN3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing NaN6 octahedra. All Na–N bond lengths are 2.53 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
Materials Data on NaN3 by Materials Project

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NaN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Na–N bond distances ranging from 2.20–2.92 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. In the third N+0.33-more »« less
Materials Data on NaN3 by Materials Project

Dataset The Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing NaN6 octahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
Materials Data on NaN3 by Materials Project

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NaN3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent N+0.33- atoms to form a mixture of corner and face-sharing NaN12 cuboctahedra. All Na–N bond lengths are 2.33 Å. N+0.33- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.

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