Materials Data on NaN3 by Materials Project

doi:10.17188/1198968

Title: Materials Data on NaN3 by Materials Project

Abstract

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.

Publication Date:: 2020-07-15

Other Number(s):: mp-22777

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NaN3; N-Na

OSTI Identifier:: 1198968

DOI:: 10.17188/1198968

Citation Formats


                    The Materials Project. Materials Data on NaN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198968.

Copy to clipboard


                    The Materials Project. Materials Data on NaN3 by Materials Project.  United States.  doi:10.17188/1198968.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaN3 by Materials Project".  United States.  doi:10.17188/1198968.  https://www.osti.gov/servlets/purl/1198968. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1198968,

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

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1198968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1198968

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on NaN3 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

NaN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.61 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to 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 in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry tomore »« less
Materials Data on NaN3 by Materials Project

Dataset The Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaN3 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.37 Å) and two longer (2.96 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 linear geometry to two equivalent Na1+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Na1+ and one N+0.33- atom. The N–N bond length ismore » 1.12 Å.« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)